GENERAL INFO
Title:
000066482
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39405
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 7 Cl 1 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:
-1297.53948085
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9681
-1.3638
0.0001
1.6724
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.9986
-122.5971
-116.7904
-19.2194
-0.0054
-0.0031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1297.53944706
Eh
Zero-point correction
0.173430
Eh
Thermal correction to Energy
0.188099
Eh
Thermal correction to Enthalpy
0.189043
Eh
Thermal correction to Gibbs Free Energy
0.131531
Eh
Sum of electronic and zero-point Energies
-1297.366017
Eh
Sum of electronic and thermal Energies
-1297.351348
Eh
Sum of electronic and thermal Enthalpies
-1297.350404
Eh
Sum of electronic and thermal Free Energies
-1297.407916
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.9826
57.0690
108.4119
143.4979
156.6476
158.0868
197.3710
225.9129
258.5474
287.3540
300.2743
337.7186
373.9669
383.3088
387.4408
421.2063
429.1067
438.8979
443.4138
473.1366
490.4063
499.5315
541.5902
618.2296
637.3815
662.2563
669.4794
704.9176
731.4891
735.3649
776.2966
807.0301
843.3306
856.9594
873.1558
884.7087
935.0900
967.4963
993.0634
999.4983
1017.5266
1024.9558
1069.0658
1086.7865
1150.6677
1170.1501
1180.1085
1219.7907
1259.4430
1276.3965
1285.4124
1293.0982
1344.0691
1395.8982
1399.8857
1422.9885
1435.5203
1447.6496
1473.5540
1521.7269
1549.6283
1576.7861
1583.6658
1607.6722
1621.3493
2548.0775
3139.8110
3141.6333
3155.2213
3166.5724
3175.5321
3536.5617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0563
1.2966
0.0007
1.6723
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.9000
-119.8019
-116.7910
-20.5512
0.0017
-0.0019
Report data
This HTML file