GENERAL INFO
Title:
/3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-opt 3e_pcy3_6ome03_c1
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5747
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C29H46BO5PPd
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2000.03715760
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8232
5.1095
-5.6454
7.6587
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.0264
-241.0349
-235.3034
-8.2168
13.5664
1.4427
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2000.03715760
Eh
Zero-point correction
0.697941
Eh
Thermal correction to Energy
0.738023
Eh
Thermal correction to Enthalpy
0.738967
Eh
Thermal correction to Gibbs Free Energy
0.627051
Eh
Sum of electronic and zero-point Energies
-1999.339216
Eh
Sum of electronic and thermal Energies
-1999.299134
Eh
Sum of electronic and thermal Enthalpies
-1999.298190
Eh
Sum of electronic and thermal Free Energies
-1999.410107
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1452
25.6190
36.0659
42.6358
46.8995
53.9524
56.8680
66.6252
67.7809
82.3500
86.9377
92.0908
95.2198
108.1241
118.6503
122.2901
133.8842
143.3685
145.5621
147.4579
159.0366
168.0187
178.1263
186.8797
195.2934
196.7432
206.0695
216.4176
226.9603
228.1747
238.4384
243.5374
247.3791
255.0167
262.1425
268.5213
273.5041
289.0860
303.4206
319.4022
321.1622
330.5864
356.3573
372.8853
387.4087
394.2368
407.3428
414.4514
419.1638
423.2684
432.5481
435.0186
436.0253
436.5619
445.2957
456.2435
473.5744
477.4457
498.1506
500.8779
502.5048
504.6622
507.3363
521.7076
524.1945
551.3337
579.9304
632.0321
662.9903
681.1055
698.9348
721.7679
726.1214
729.7251
764.3333
770.3297
773.6357
774.3721
776.1285
792.1422
807.7139
813.0353
814.9348
816.9958
823.0099
834.0267
836.6443
839.6042
842.0677
858.0734
865.8910
876.3080
878.1488
879.6466
880.3087
888.4074
889.4341
894.5286
899.7372
907.8754
913.5548
916.2639
938.5552
950.1179
955.8589
963.9381
983.9782
986.0020
987.1417
988.1467
1021.6242
1027.6900
1030.2851
1033.9627
1039.2765
1041.5558
1053.5274
1054.4860
1058.7711
1063.0877
1066.9595
1086.9814
1088.5013
1089.5664
1092.0003
1094.3157
1103.9000
1107.7023
1114.1149
1130.0413
1156.6102
1156.9097
1162.2516
1165.2599
1167.2157
1172.2976
1173.4685
1180.4651
1188.1136
1197.3692
1216.7961
1230.4472
1233.0177
1238.2171
1240.4489
1242.0060
1245.5542
1249.0410
1249.7614
1252.7007
1259.4127
1269.4651
1275.5267
1278.2892
1280.3909
1287.8453
1300.8117
1303.3959
1304.3370
1312.7835
1315.5845
1319.3187
1323.4003
1325.8868
1328.9887
1330.2208
1331.8614
1332.2871
1333.9467
1335.5372
1337.2444
1374.7136
1395.4112
1399.1855
1401.1638
1402.9559
1403.3725
1404.1451
1405.8917
1406.7155
1407.1583
1408.4723
1411.0287
1411.6137
1412.5344
1413.0433
1413.7076
1421.6043
1425.2178
1426.6034
1427.7010
1428.6194
1459.2002
1494.9981
1564.1582
1598.3050
1632.2717
2928.5031
2947.1090
2949.7074
2951.9714
2952.2043
2954.4672
2956.6043
2958.7197
2960.0859
2961.1864
2961.2801
2963.3507
2969.1627
2971.6838
2976.1398
2983.0245
2983.5609
2991.4949
2997.7862
3004.4085
3009.3656
3011.8066
3015.5412
3016.8959
3017.6868
3018.5764
3020.1464
3020.3191
3022.7088
3025.6751
3033.7642
3036.4952
3041.5831
3043.1674
3046.1826
3070.8989
3087.1883
3094.4587
3114.2350
3122.4312
3138.7243
3139.9782
3656.4379
3671.0803
3746.4551
3767.3847
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8232
5.1095
-5.6454
7.6587
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.0265
-241.0350
-235.3033
-8.2168
13.5664
1.4428
Report data
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