GENERAL INFO
Title:
000057499
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35915
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 14 Cl 6 O 1
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:
-3185.88763205
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7717
0.5021
0.5886
1.9332
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0967
-136.2091
-146.4096
-4.3557
1.0701
3.4688
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3185.88764723
Eh
Zero-point correction
0.219188
Eh
Thermal correction to Energy
0.239291
Eh
Thermal correction to Enthalpy
0.240235
Eh
Thermal correction to Gibbs Free Energy
0.165287
Eh
Sum of electronic and zero-point Energies
-3185.668460
Eh
Sum of electronic and thermal Energies
-3185.648357
Eh
Sum of electronic and thermal Enthalpies
-3185.647412
Eh
Sum of electronic and thermal Free Energies
-3185.722360
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1575
22.3010
25.7653
43.6557
48.7710
65.6419
74.8113
90.8680
116.5161
121.2465
129.7479
162.0752
186.1782
197.7820
219.2285
246.6616
265.6937
271.0320
300.9094
314.6321
343.8176
350.8430
368.1902
409.1861
433.2972
461.9580
531.1954
538.0431
589.9131
600.4831
602.9267
610.9291
658.9788
749.1876
834.8843
881.1569
905.4721
947.6607
957.1971
1002.2131
1016.5051
1029.3980
1049.2359
1078.7378
1098.8440
1119.8989
1134.4143
1143.5502
1150.5875
1170.3891
1175.2086
1192.9555
1208.6799
1226.3856
1231.7694
1251.7606
1258.3566
1271.3786
1297.2823
1312.0650
1342.1732
1353.2047
1362.1570
1394.5664
1400.0739
1431.4857
1448.1686
1454.8330
1464.2081
1469.7111
2993.7558
3000.3753
3004.9045
3050.4573
3060.7750
3064.8358
3072.1965
3074.6952
3088.5213
3091.2303
3101.4049
3104.3589
3116.2437
3155.2968
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7472
0.7118
-0.4204
1.9329
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0113
-135.2397
-147.3005
3.6562
2.7376
0.7189
Report data
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