GENERAL INFO
Title:
000118930
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89360
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 Cl 2 O 4
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:
-1685.53070979
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7454
-5.5420
-0.0696
6.6893
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.2293
-121.8669
-119.8083
16.1100
2.6255
-1.2224
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1685.53071029
Eh
Zero-point correction
0.239639
Eh
Thermal correction to Energy
0.259304
Eh
Thermal correction to Enthalpy
0.260248
Eh
Thermal correction to Gibbs Free Energy
0.186751
Eh
Sum of electronic and zero-point Energies
-1685.291072
Eh
Sum of electronic and thermal Energies
-1685.271406
Eh
Sum of electronic and thermal Enthalpies
-1685.270462
Eh
Sum of electronic and thermal Free Energies
-1685.343959
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0827
22.3329
29.4151
41.4448
50.1601
78.9902
93.8242
108.7904
125.6242
127.9496
136.7390
164.0697
166.3255
186.7417
194.7885
229.7199
268.5034
280.0230
329.9783
345.3282
367.2182
392.6991
435.8323
440.1868
484.0330
534.7008
548.5522
569.7946
626.6785
667.3625
704.0044
727.7169
764.3010
797.9028
810.5535
811.9530
865.2024
883.4469
923.1882
925.1324
929.0953
974.2679
1001.9708
1011.4042
1016.8191
1041.3118
1060.9177
1085.5502
1095.0670
1127.2535
1135.3341
1150.9741
1171.1558
1206.6678
1212.7347
1238.3392
1247.9391
1259.1365
1274.3951
1281.2168
1290.2157
1343.1077
1353.3046
1368.1472
1381.9410
1390.3797
1420.2129
1447.4470
1469.2829
1472.1594
1472.8316
1482.0721
1492.5383
1570.2762
1594.8284
1681.4659
2929.4458
2965.2148
2976.6351
2988.4839
2997.4289
3007.5919
3027.3375
3035.2798
3060.8276
3082.4631
3159.7705
3179.7377
3182.3219
3569.6617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8271
-5.4816
-0.2295
6.6893
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.7919
-121.4121
-119.6693
18.6210
2.7639
-0.8935
Report data
This HTML file