GENERAL INFO
Title:
ts-auph3me-c6h5_water
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/67050
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C11H20AuP
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-908.405548278
Eh
Zero-point correction
0.272441
Eh
Thermal correction to Energy
0.290420
Eh
Thermal correction to Enthalpy
0.291364
Eh
Thermal correction to Gibbs Free Energy
0.223594
Eh
Sum of electronic and zero-point Energies
-908.133108
Eh
Sum of electronic and thermal Energies
-908.115128
Eh
Sum of electronic and thermal Enthalpies
-908.114184
Eh
Sum of electronic and thermal Free Energies
-908.181954
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-215.2944
-70.7462
-2.9138
28.6291
34.6231
48.9714
58.2482
85.4735
107.7857
117.9097
130.1497
158.8904
165.8743
168.8383
173.4617
188.6152
211.3313
214.0554
223.0855
248.0276
252.6705
335.0868
382.5067
425.9222
505.1314
598.9519
624.8268
670.1399
710.9499
720.6449
728.8256
738.4204
744.9830
747.3451
768.0722
804.1548
824.3597
863.1665
881.2662
883.3931
907.5479
964.5232
975.6929
981.0821
981.5166
984.3778
997.8551
1000.7559
1003.4828
1055.1668
1065.8265
1170.1510
1194.4675
1204.2528
1282.1831
1334.9630
1335.1700
1339.0085
1351.2997
1392.6557
1419.2671
1440.3482
1452.7894
1453.5841
1457.4450
1458.8386
1462.1999
1462.6935
1463.5787
1471.1853
1478.1074
1573.2315
1590.0308
3000.2285
3037.5964
3037.9386
3040.5519
3075.1883
3087.9815
3092.5391
3097.4337
3101.4129
3120.5872
3120.7612
3123.1093
3130.1125
3130.8763
3134.2295
3136.8635
3142.7165
3171.0687
3257.9600
3268.3779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.2248
-2.3627
7.4753
14.5227
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.9287
-116.4098
-125.1188
13.9707
-5.1978
8.8145
Report data
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