GENERAL INFO
Title:
000056310
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36561
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 12 Cl 2 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:
-1647.20805517
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9226
1.5220
-1.7063
2.4656
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7313
-123.9457
-119.0543
6.0573
7.1893
-4.6053
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.20805005
Eh
Zero-point correction
0.216012
Eh
Thermal correction to Energy
0.234289
Eh
Thermal correction to Enthalpy
0.235234
Eh
Thermal correction to Gibbs Free Energy
0.166110
Eh
Sum of electronic and zero-point Energies
-1646.992038
Eh
Sum of electronic and thermal Energies
-1646.973761
Eh
Sum of electronic and thermal Enthalpies
-1646.972816
Eh
Sum of electronic and thermal Free Energies
-1647.041940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.0073
12.9703
32.0913
48.3006
55.2790
64.3626
78.0350
91.4772
110.6047
142.1375
165.5784
170.6256
201.1401
206.8778
223.2678
265.6712
287.8107
322.2906
336.9580
343.0645
400.0287
421.8341
428.9378
491.5306
506.1009
552.9236
562.9901
601.9542
641.3234
675.9133
722.2394
740.3077
753.9860
777.6281
846.8274
883.6534
901.1902
913.7401
921.2353
929.2276
932.2553
963.9616
964.6233
978.3812
980.4376
1011.0251
1013.4910
1049.5276
1082.2846
1142.2250
1151.2631
1184.9239
1206.9728
1216.1567
1218.8755
1247.9320
1282.5830
1285.6676
1336.8305
1345.5900
1350.0860
1389.0162
1427.4577
1432.5835
1448.0100
1466.8851
1468.9581
1542.4265
1592.5448
1617.9094
1664.1697
1664.2835
2982.3033
3003.0826
3054.2123
3072.0799
3094.1038
3094.1490
3123.0284
3129.3276
3173.5230
3191.2125
3204.5027
3205.4606
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9496
-1.3620
1.8226
2.4655
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.1061
-125.2443
-118.5083
-6.2359
-6.2798
-3.9636
Report data
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