GENERAL INFO
Title:
000107220
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85359
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 12 Cl 2 O 2 Si 1
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
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1595.17598119
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0303
0.9187
-2.0476
4.6130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6036
-79.1060
-97.2969
-0.0637
6.3798
0.2656
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1595.17599389
Eh
Zero-point correction
0.174501
Eh
Thermal correction to Energy
0.189861
Eh
Thermal correction to Enthalpy
0.190806
Eh
Thermal correction to Gibbs Free Energy
0.129702
Eh
Sum of electronic and zero-point Energies
-1595.001493
Eh
Sum of electronic and thermal Energies
-1594.986133
Eh
Sum of electronic and thermal Enthalpies
-1594.985188
Eh
Sum of electronic and thermal Free Energies
-1595.046292
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6721
29.5524
54.0770
76.0490
109.2280
112.2232
142.2920
162.0162
172.0929
181.4618
203.6092
212.1187
225.6625
245.3814
273.5088
314.1301
324.8715
425.7403
480.6309
496.7451
582.4110
668.5222
714.3182
758.6958
768.6002
824.8150
878.5163
891.3320
904.7549
955.4209
1022.0723
1062.2949
1072.0055
1112.8835
1144.8661
1156.9680
1223.1623
1261.2591
1312.3801
1322.0545
1327.0337
1383.2365
1411.7252
1425.3129
1433.9350
1444.4480
1453.3613
1464.1051
1471.1240
1479.4277
1637.3637
2988.5224
2994.8761
3005.5884
3006.7701
3029.2937
3074.3726
3089.0194
3099.3318
3102.7535
3107.5404
3112.8682
3151.7137
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9954
-1.7822
-1.4640
4.6134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.2110
-83.7787
-92.6665
-4.2027
-6.0257
-7.9100
Report data
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