GENERAL INFO
Title:
/2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2095
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C28H26BO4PPd
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:
-1874.91834413
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0783
6.1926
0.8966
6.9734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-218.6501
-220.7190
-199.1073
4.0154
0.4327
0.3414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1874.92178990
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7400
6.5682
0.6752
7.5885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-219.7449
-221.5722
-199.8933
4.8228
0.2357
1.5088
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1874.92178990
Eh
Zero-point correction
0.464308
Eh
Thermal correction to Energy
0.497613
Eh
Thermal correction to Enthalpy
0.498557
Eh
Thermal correction to Gibbs Free Energy
0.400470
Eh
Sum of electronic and zero-point Energies
-1874.457482
Eh
Sum of electronic and thermal Energies
-1874.424177
Eh
Sum of electronic and thermal Enthalpies
-1874.423233
Eh
Sum of electronic and thermal Free Energies
-1874.521319
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.4729
34.8250
44.9405
47.2249
50.6572
60.4352
65.7602
68.2421
79.0766
88.3175
92.8033
105.6192
110.9377
119.7232
125.4110
146.1323
153.5488
167.7130
173.5241
191.7212
204.9422
208.2694
210.2326
223.2130
237.2550
249.8009
253.4673
255.6722
272.7149
273.7042
320.5831
324.1565
337.5498
357.2273
391.9577
399.6955
402.1348
407.9101
411.1695
425.2674
438.5503
443.5997
460.4263
468.4849
488.4873
493.8970
507.1679
510.8931
512.9544
530.9367
538.2758
545.3346
593.7907
606.9973
608.9530
610.0595
619.6494
652.5888
674.0061
682.9801
693.8137
695.0195
697.8671
707.4232
710.1169
734.4838
739.6642
742.3320
746.9651
756.2051
772.0516
779.8104
823.1745
826.5970
827.1747
833.1517
853.8556
864.0512
866.4646
893.7106
897.5935
903.8981
910.9891
919.4804
936.3267
940.4094
944.9231
960.4943
964.2607
964.8386
975.6150
980.7743
982.5284
983.2250
984.4493
986.6234
987.8872
991.1530
1022.1779
1025.7340
1027.0208
1027.5404
1030.2213
1064.8498
1073.1675
1075.6397
1079.2599
1083.0590
1090.6449
1093.3732
1111.6241
1120.4769
1133.8717
1137.9565
1139.0381
1139.5015
1160.7787
1165.6530
1167.6662
1179.0678
1188.1116
1213.9895
1223.0587
1243.0548
1279.1895
1284.2580
1290.0847
1297.8066
1366.7878
1371.1206
1373.3298
1395.5777
1401.3848
1420.9733
1421.9425
1425.4294
1426.7870
1436.3615
1462.9895
1464.0367
1465.8061
1493.4707
1558.3898
1587.0819
1589.2960
1592.0556
1599.0977
1601.4375
1601.8274
1604.5588
1627.5138
3068.7466
3075.5783
3098.8362
3103.1212
3108.1904
3109.2345
3109.2856
3114.1163
3115.5746
3116.7340
3120.2253
3123.3190
3127.1550
3127.3288
3127.9444
3131.1177
3131.6512
3135.4841
3136.3690
3137.8522
3140.7998
3141.9989
3675.8834
3678.2467
3744.3980
3768.7486
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7401
6.5681
0.6751
7.5884
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-219.7451
-221.5723
-199.8937
4.8229
0.2355
1.5087
Report data
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