GENERAL INFO
Title:
000057546
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35863
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 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:
-1493.78906093
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7408
3.6944
-0.5384
3.8062
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.9942
-88.3085
-94.7481
-1.6951
7.8350
-3.8077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1493.78907591
Eh
Zero-point correction
0.172431
Eh
Thermal correction to Energy
0.188162
Eh
Thermal correction to Enthalpy
0.189106
Eh
Thermal correction to Gibbs Free Energy
0.128317
Eh
Sum of electronic and zero-point Energies
-1493.616644
Eh
Sum of electronic and thermal Energies
-1493.600914
Eh
Sum of electronic and thermal Enthalpies
-1493.599970
Eh
Sum of electronic and thermal Free Energies
-1493.660759
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.3517
49.9960
74.1081
90.2989
118.6871
133.1391
153.2939
161.4698
169.9277
177.1717
188.1853
194.1349
252.5786
275.4219
308.3149
320.3567
347.1785
354.0238
406.1238
433.5021
485.2337
563.2129
590.8994
632.4189
666.8656
732.6247
769.2263
832.7147
844.2158
873.5613
950.9040
967.3074
1032.5553
1107.7047
1108.9816
1110.8744
1140.2207
1150.6159
1154.8222
1167.5989
1191.9279
1259.4123
1340.9924
1371.4731
1400.1300
1429.7523
1435.3987
1446.5128
1454.5348
1458.1106
1462.8776
1468.8428
1470.3145
1485.9192
1558.4587
1566.9854
2973.1400
2977.6755
2981.4826
3076.9490
3083.3393
3094.9456
3127.2980
3129.5571
3132.5569
3185.2671
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6082
3.7447
-0.3055
3.8060
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.6759
-85.3099
-95.4280
-2.3702
7.8856
-2.8970
Report data
This HTML file