GENERAL INFO
Title:
000109081
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85572
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 13 Cl 1 N 2 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:
-993.827069709
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6603
-3.1287
-7.4279
8.0869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.1721
-77.4580
-82.4286
-9.0205
-5.9581
0.4966
JOB
|
Energies
Energy
Value
Units
SCF Done:
-993.827082763
Eh
Zero-point correction
0.200474
Eh
Thermal correction to Energy
0.214888
Eh
Thermal correction to Enthalpy
0.215832
Eh
Thermal correction to Gibbs Free Energy
0.158508
Eh
Sum of electronic and zero-point Energies
-993.626608
Eh
Sum of electronic and thermal Energies
-993.612195
Eh
Sum of electronic and thermal Enthalpies
-993.611251
Eh
Sum of electronic and thermal Free Energies
-993.668575
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.8000
40.1903
88.0146
103.2029
110.1994
130.6832
164.1171
187.9003
200.4940
214.9357
249.5106
265.9252
293.6393
368.1037
377.5148
405.7448
448.0050
467.8914
521.7713
541.1435
563.4479
579.6958
653.0752
689.1315
723.1505
777.2545
812.4884
870.1012
905.8010
933.2536
949.4343
1034.8734
1056.7349
1070.6118
1072.0973
1108.1453
1112.0036
1131.6713
1182.5275
1244.8791
1281.8391
1295.7227
1313.5820
1342.0169
1396.0013
1401.7440
1423.1449
1447.9569
1469.9222
1474.4294
1477.0573
1484.9091
1487.8772
1605.2850
1652.0308
1701.0626
2942.0344
2964.4450
2988.5287
2993.2336
3034.4143
3040.1746
3081.0506
3087.0215
3100.3032
3101.4157
3521.3164
3528.6741
3680.7676
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3513
4.7893
6.3744
8.0868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2464
-76.1678
-83.7729
11.4066
4.3555
-1.6193
Report data
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