GENERAL INFO
Title:
000066510
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39377
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 7 Cl 1 O 3
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:
-1222.36956762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8151
-1.7506
-0.0005
2.5217
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.0908
-122.0402
-111.5767
-10.9879
0.0009
0.0011
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1222.36958116
Eh
Zero-point correction
0.169607
Eh
Thermal correction to Energy
0.183635
Eh
Thermal correction to Enthalpy
0.184579
Eh
Thermal correction to Gibbs Free Energy
0.127061
Eh
Sum of electronic and zero-point Energies
-1222.199974
Eh
Sum of electronic and thermal Energies
-1222.185946
Eh
Sum of electronic and thermal Enthalpies
-1222.185002
Eh
Sum of electronic and thermal Free Energies
-1222.242520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5911
33.0580
91.9641
112.5270
158.3679
174.2797
238.1907
251.2865
295.9375
319.4865
330.6866
372.6156
381.5824
392.1543
415.4776
420.6316
427.4054
455.8494
472.8359
495.5797
561.5376
576.9219
635.8146
657.8693
659.4300
705.3868
730.4309
738.0967
788.0446
810.3873
814.8515
856.1475
863.6585
902.5553
934.7235
942.9769
993.6778
1000.4670
1016.7425
1037.6078
1086.9167
1116.3857
1148.6529
1169.5789
1177.1482
1184.9735
1242.4947
1258.8670
1276.9969
1298.1734
1361.0780
1386.2238
1404.3732
1437.1837
1450.0145
1472.4879
1530.9410
1543.3259
1573.3820
1586.4537
1606.4144
1612.5281
3122.6716
3136.8772
3152.6800
3164.6358
3172.9812
3174.5101
3516.0989
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4635
2.0534
-0.0005
2.5215
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4636
-115.7070
-111.5781
-19.1821
-0.0010
-0.0013
Report data
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