GENERAL INFO
Title:
/3d-cyjohnphos/3d-cyjohnphos-03-c1 3d-cyjohnphos-03-c1-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1370
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C34H42BO4PPd
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:
-2112.73739546
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4366
1.6209
-4.9693
5.7670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-270.1722
-253.7966
-256.6357
0.4313
14.5491
0.6459
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2112.73739546
Eh
Zero-point correction
0.678214
Eh
Thermal correction to Energy
0.718938
Eh
Thermal correction to Enthalpy
0.719883
Eh
Thermal correction to Gibbs Free Energy
0.607209
Eh
Sum of electronic and zero-point Energies
-2112.059181
Eh
Sum of electronic and thermal Energies
-2112.018457
Eh
Sum of electronic and thermal Enthalpies
-2112.017513
Eh
Sum of electronic and thermal Free Energies
-2112.130186
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3406
32.4817
40.1376
41.3528
55.3997
56.3928
60.8461
64.8627
72.3920
74.4791
82.4837
87.9390
101.6842
105.6372
107.5920
111.7948
118.8131
121.1543
144.2040
149.1120
156.2051
170.4089
181.5258
183.3501
189.3825
194.5695
197.2816
207.8727
216.0582
221.8181
227.8527
243.5989
246.9816
259.2629
269.6735
294.4974
299.1824
304.8677
313.1221
320.7809
329.0827
330.6880
343.4964
368.7639
381.3909
385.1207
401.8243
402.2185
404.3581
423.2258
430.1991
433.4177
441.0876
459.9066
463.3367
476.0687
493.9914
498.8221
503.7872
509.3205
517.6845
521.2428
527.6891
539.6743
541.9633
552.4878
592.7717
609.1441
611.0478
623.6328
647.7959
674.4248
683.8693
700.2075
702.6603
727.8409
740.7706
742.5846
746.0532
749.3193
750.9405
761.4982
764.7498
772.3614
775.1859
778.9206
810.8697
818.2105
822.7581
830.1279
835.9996
836.5395
841.7923
855.7654
862.6286
874.4018
875.0369
879.2016
883.3686
887.1062
893.2539
908.1086
909.7548
913.9275
916.0790
934.0004
938.4447
945.3723
948.6171
959.4535
968.2899
979.0475
979.3985
981.8590
983.5118
985.7263
989.4959
991.4090
1001.3086
1022.8100
1026.4506
1028.0569
1030.4766
1033.7679
1038.2848
1040.1119
1054.0549
1057.2136
1064.9319
1070.4592
1074.6953
1086.7652
1087.4488
1091.2216
1107.0262
1110.8206
1115.4759
1128.4721
1132.0110
1133.5143
1141.8066
1150.3393
1160.9487
1164.3632
1174.7152
1175.2854
1198.4080
1204.3362
1213.6798
1219.2754
1228.7072
1232.6944
1236.0811
1243.5403
1244.6670
1249.6946
1250.4562
1260.4704
1267.4870
1268.7653
1269.0322
1276.7006
1296.5213
1299.7177
1301.9116
1309.4528
1312.1786
1319.3567
1324.0050
1329.8778
1330.3849
1331.3015
1333.3873
1344.2562
1368.1082
1392.9206
1398.1788
1399.2890
1401.2479
1402.7662
1404.6689
1405.0638
1408.6213
1411.6522
1413.7431
1416.7621
1425.4979
1426.2079
1427.3962
1429.7973
1435.8210
1448.8992
1486.5097
1496.4236
1559.0817
1574.9359
1590.2118
1597.7483
1601.9815
1617.7124
1626.7854
2949.3379
2953.3798
2953.5827
2957.0324
2963.7927
2968.3125
2974.4107
2975.8363
2976.3505
2988.6328
2990.2578
2994.6247
3012.9170
3014.8941
3015.3125
3018.2657
3021.4956
3027.9566
3031.5711
3044.0868
3046.9029
3060.0827
3096.8915
3104.9954
3110.4477
3113.7007
3114.1129
3116.9431
3119.3993
3119.7060
3123.9220
3124.2203
3127.4686
3133.0797
3135.2594
3135.7376
3143.6110
3165.5291
3615.2427
3654.1422
3747.5303
3770.8406
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4367
1.6209
-4.9693
5.7670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-270.1724
-253.7968
-256.6359
0.4313
14.5490
0.6459
Report data
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