GENERAL INFO
Title:
000116545
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89833
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 11 Cl 2 N 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:
-1739.43755693
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1270
0.9781
-1.2712
1.6090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0287
-123.9206
-131.3172
12.8162
-5.1266
2.3966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1739.43749940
Eh
Zero-point correction
0.220116
Eh
Thermal correction to Energy
0.238579
Eh
Thermal correction to Enthalpy
0.239523
Eh
Thermal correction to Gibbs Free Energy
0.171764
Eh
Sum of electronic and zero-point Energies
-1739.217383
Eh
Sum of electronic and thermal Energies
-1739.198921
Eh
Sum of electronic and thermal Enthalpies
-1739.197976
Eh
Sum of electronic and thermal Free Energies
-1739.265735
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1100
33.3590
42.6627
53.8734
75.4775
95.0248
115.7983
153.7480
158.9699
176.9774
198.8048
214.0084
244.7562
270.7405
309.3637
325.9602
347.0564
352.2119
388.9039
406.9178
426.2979
441.4367
489.1601
502.9156
521.5843
526.8685
534.0500
565.5134
580.7954
614.3753
641.7253
672.8814
687.6914
702.2288
720.9298
751.1774
754.4636
810.0222
820.6129
821.9760
853.1054
855.0049
870.3160
879.7096
917.0145
929.7703
945.8617
979.0510
1042.8584
1044.9776
1062.7747
1107.7867
1142.1729
1172.8275
1174.5423
1184.1622
1185.5642
1221.6539
1262.1307
1276.3747
1291.6615
1327.7989
1335.8599
1349.2926
1385.5435
1414.1939
1441.3903
1446.3404
1478.1451
1480.6253
1515.8708
1566.8428
1593.9483
1609.3117
1619.2955
1640.6843
2995.6722
3106.2592
3123.4802
3132.2049
3149.1475
3150.0933
3166.3290
3190.0841
3332.0173
3501.3378
3589.2487
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1908
-1.3276
-0.8884
1.6088
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4556
-125.4789
-129.1141
13.9965
1.9343
-3.3585
Report data
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