GENERAL INFO
Title:
000108679
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85829
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 Cl 1 O 2
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:
-1111.56511673
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3678
-5.6923
0.3343
5.7139
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.5383
-99.5128
-105.8072
-10.3781
0.4554
-1.8015
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1111.56514413
Eh
Zero-point correction
0.203814
Eh
Thermal correction to Energy
0.218294
Eh
Thermal correction to Enthalpy
0.219238
Eh
Thermal correction to Gibbs Free Energy
0.161354
Eh
Sum of electronic and zero-point Energies
-1111.361331
Eh
Sum of electronic and thermal Energies
-1111.346850
Eh
Sum of electronic and thermal Enthalpies
-1111.345906
Eh
Sum of electronic and thermal Free Energies
-1111.403790
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.9569
48.0464
63.5211
96.9806
110.3567
146.0052
168.9630
177.4653
229.3256
246.1251
292.1367
302.7362
337.0787
360.4992
402.7680
416.4276
459.8610
501.8731
522.4697
532.1278
585.1709
632.4153
649.5632
685.8136
714.7135
727.6339
761.9607
796.7194
816.1245
832.4321
834.9020
866.9408
882.0412
954.8161
974.2527
976.2016
995.0808
1029.5708
1040.1449
1070.4151
1117.1910
1132.2770
1156.2679
1181.5271
1187.6297
1238.3666
1245.1624
1264.9229
1282.9133
1338.6555
1365.0095
1400.7257
1405.3455
1414.3987
1428.2808
1459.8527
1460.8306
1477.9493
1488.6912
1513.9808
1571.5047
1599.8028
1628.9252
1708.3937
2963.8266
3000.5974
3027.1946
3097.8648
3113.7162
3124.6087
3132.0798
3139.6774
3160.6387
3174.9373
3176.4600
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5118
-5.6597
0.5989
5.7143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.0545
-96.0905
-105.8357
-9.4312
-1.5102
-0.0928
Report data
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