GENERAL INFO
Title:
000118561
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90270
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 13 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:
-1036.65050358
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.3383
0.6654
0.3771
7.3780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.6602
-87.7665
-91.5908
6.6136
-1.7938
0.0821
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1036.65051757
Eh
Zero-point correction
0.213998
Eh
Thermal correction to Energy
0.228506
Eh
Thermal correction to Enthalpy
0.229450
Eh
Thermal correction to Gibbs Free Energy
0.170506
Eh
Sum of electronic and zero-point Energies
-1036.436520
Eh
Sum of electronic and thermal Energies
-1036.422012
Eh
Sum of electronic and thermal Enthalpies
-1036.421067
Eh
Sum of electronic and thermal Free Energies
-1036.480011
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0900
48.6956
58.8590
70.9227
88.6604
133.8028
149.2435
152.4335
183.1274
230.4702
260.0245
285.0602
309.0000
377.5499
398.1018
414.6136
451.6951
494.3376
526.4977
611.1688
622.2670
631.6117
737.2773
744.2613
779.7756
809.4041
827.2173
847.2502
853.4312
905.6828
940.7704
955.7939
973.7701
984.1808
999.4213
1040.3991
1084.3746
1122.4660
1127.7476
1143.1154
1175.3790
1214.0749
1217.7906
1244.8645
1278.3898
1284.3207
1291.2802
1301.9952
1350.0828
1369.7646
1381.6316
1393.7725
1439.1047
1468.8683
1472.6012
1477.7081
1479.6481
1489.1683
1494.2555
1564.2039
1613.9051
1707.9502
2956.8726
2968.6152
2978.0594
2997.7053
3011.9095
3018.3450
3063.1784
3076.9011
3079.4269
3151.5145
3163.6381
3172.3113
3183.4056
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3700
0.3482
0.0032
7.3782
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.3147
-88.3071
-91.4721
-8.2702
-0.0418
-0.0041
Report data
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