GENERAL INFO
Title:
TSI1-5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/64694
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C15H21AuP
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Frozen section
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1061.32482831
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0242
-1.8349
-0.9834
2.0819
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.8801
-64.8865
-110.7699
-3.9902
-0.3642
-4.1590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1061.32482803
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0274
-1.7049
-0.9940
1.9737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.9759
-63.6220
-110.7172
-4.1555
-0.3614
-4.7505
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1061.32482803
Eh
Zero-point correction
0.308276
Eh
Thermal correction to Energy
0.328966
Eh
Thermal correction to Enthalpy
0.329910
Eh
Thermal correction to Gibbs Free Energy
0.255749
Eh
Sum of electronic and zero-point Energies
-1061.016552
Eh
Sum of electronic and thermal Energies
-1060.995862
Eh
Sum of electronic and thermal Enthalpies
-1060.994918
Eh
Sum of electronic and thermal Free Energies
-1061.069079
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-230.4612
16.5672
22.8425
36.7023
40.3346
49.2542
97.8956
110.9629
127.9814
148.4504
167.0566
170.3136
185.0472
194.0889
203.0042
215.5709
221.4697
223.8499
243.2101
246.9599
295.7510
349.2402
352.3812
364.0617
398.8416
421.1443
500.3469
518.9455
554.9488
606.2586
613.6662
650.1410
653.9846
684.6068
721.0641
728.6736
730.2851
730.4962
753.7397
779.1971
797.4709
824.1306
850.4418
856.9961
858.6213
859.4372
897.9671
913.9272
934.5195
957.8048
958.5383
960.1601
962.6026
964.0823
969.1485
982.1250
987.5990
1027.9459
1084.2678
1101.5503
1159.4778
1166.9583
1172.3639
1191.4814
1271.3629
1288.5672
1300.2610
1302.1048
1306.0956
1321.1190
1334.9225
1350.4216
1411.8194
1423.1290
1425.8617
1427.6388
1434.1594
1435.7028
1437.7745
1441.9557
1447.9157
1471.0580
1492.8128
1573.2860
1596.1354
1603.8747
1836.3965
2988.6837
2990.9894
2991.5083
2991.8993
3005.2723
3046.1988
3059.5633
3081.1703
3083.0246
3083.4447
3090.0503
3091.0738
3092.0724
3094.1498
3107.8527
3112.5417
3120.7424
3127.6645
3137.5610
3176.8085
3341.7698
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0274
-1.7049
-0.9940
1.9737
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.9759
-63.6221
-110.7173
-4.1555
-0.3614
-4.7504
Report data
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