GENERAL INFO
Title:
000105722
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86659
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 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:
-1547.84068808
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0969
-2.7830
1.7717
3.9091
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9041
-99.0928
-103.4005
14.6294
3.6087
-1.4085
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1547.84062977
Eh
Zero-point correction
0.166252
Eh
Thermal correction to Energy
0.182108
Eh
Thermal correction to Enthalpy
0.183052
Eh
Thermal correction to Gibbs Free Energy
0.121147
Eh
Sum of electronic and zero-point Energies
-1547.674377
Eh
Sum of electronic and thermal Energies
-1547.658522
Eh
Sum of electronic and thermal Enthalpies
-1547.657577
Eh
Sum of electronic and thermal Free Energies
-1547.719483
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.0878
49.4648
58.7867
60.7837
69.4144
129.4742
141.6274
167.4093
182.5254
190.2145
220.5063
224.0447
248.1135
286.7745
292.7950
294.3929
359.1035
395.4777
435.9607
490.2024
508.6080
538.5847
575.9515
633.9385
708.6035
718.5968
739.6058
769.4157
809.6467
815.6521
865.8912
869.2318
968.5414
1016.8221
1021.1504
1047.1023
1106.0593
1112.8885
1128.4272
1204.1713
1230.7773
1253.0577
1256.4717
1323.7557
1355.2808
1370.2357
1387.0808
1396.5074
1405.2736
1435.3720
1458.1160
1461.7639
1474.9903
1476.3640
1487.1214
1539.4597
1590.2179
2983.8224
2996.1066
2999.5256
3046.4478
3079.5146
3096.6049
3105.9828
3111.4151
3168.0554
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3813
2.5625
1.7443
3.9088
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.7832
-96.1218
-103.5048
14.6761
-3.3491
1.1742
Report data
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