GENERAL INFO
Title:
TSB6biso_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87685
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C15H22AuNP
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1 1 1
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:
-1116.55604124
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8019
-1.1969
0.7162
1.6089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.4494
-116.3568
-59.3854
1.9477
9.9784
5.8745
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1116.55604124
Eh
Zero-point correction
0.334606
Eh
Thermal correction to Energy
0.355929
Eh
Thermal correction to Enthalpy
0.356873
Eh
Thermal correction to Gibbs Free Energy
0.281551
Eh
Sum of electronic and zero-point Energies
-1116.221436
Eh
Sum of electronic and thermal Energies
-1116.200113
Eh
Sum of electronic and thermal Enthalpies
-1116.199168
Eh
Sum of electronic and thermal Free Energies
-1116.274491
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-444.8562
18.8776
25.4714
38.3069
48.5698
54.4943
79.6597
104.0956
120.0366
148.2198
154.5240
160.3125
166.8091
179.2151
182.1347
189.2783
202.9346
236.2578
241.3193
249.2931
261.4163
292.8842
332.6107
342.0083
367.7978
414.7553
422.7173
472.1687
513.9837
539.6033
598.4727
613.4179
632.5392
650.0559
665.1308
681.2556
696.0136
739.8427
742.8383
778.4976
799.7718
820.7800
846.0011
880.5820
882.1097
883.3476
919.7514
942.9789
955.3663
968.9186
984.5241
987.7087
991.9823
993.7964
1010.6377
1021.7874
1029.9053
1055.0194
1084.9373
1109.1738
1126.2192
1158.4590
1188.4719
1205.8632
1208.9591
1224.8188
1256.2954
1300.4524
1314.3807
1336.9065
1349.5784
1352.5903
1369.1938
1373.4206
1384.2216
1438.7631
1457.2815
1465.3943
1473.5265
1475.5438
1477.1514
1481.3094
1489.9077
1495.2164
1504.9564
1507.9649
1520.8645
1524.1739
1540.8774
1560.3365
1619.8546
1647.1170
2963.9302
3060.6504
3061.2948
3064.0977
3089.6567
3142.8781
3147.1353
3147.7350
3150.6840
3156.9735
3157.7202
3159.3449
3163.1932
3171.7953
3189.4809
3197.1044
3206.4389
3217.6329
3227.2146
3261.4023
3287.1543
3294.3813
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8019
-1.1969
0.7162
1.6089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.4494
-116.3568
-59.3854
1.9476
9.9784
5.8745
Report data
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