GENERAL INFO
Title:
000109197
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85516
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 F 16 O 2 S 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:
-2448.58442752
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5288
-0.5359
-0.4560
1.6829
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.4446
-163.3513
-164.1525
-2.3153
-0.9032
0.2295
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2448.58443609
Eh
Zero-point correction
0.092990
Eh
Thermal correction to Energy
0.119800
Eh
Thermal correction to Enthalpy
0.120744
Eh
Thermal correction to Gibbs Free Energy
0.036656
Eh
Sum of electronic and zero-point Energies
-2448.491446
Eh
Sum of electronic and thermal Energies
-2448.464636
Eh
Sum of electronic and thermal Enthalpies
-2448.463692
Eh
Sum of electronic and thermal Free Energies
-2448.547780
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7822
35.5421
39.8593
66.3225
73.1570
82.9673
99.2144
111.0887
128.8835
142.7226
145.8531
153.0226
165.1896
181.5600
185.4595
200.1304
207.6875
226.6673
228.5057
233.4911
236.4349
252.6333
265.6840
273.9493
278.3598
281.4455
289.3496
297.2529
301.5551
305.4080
307.9521
325.0841
333.5533
342.7472
367.3059
396.2933
406.6920
413.0757
455.0627
490.3751
504.1786
520.2080
528.0346
541.9950
559.7240
565.8147
574.1414
611.9187
640.4447
677.6577
724.5327
759.1698
860.9715
882.0614
944.8182
966.1384
995.3525
1014.2048
1018.7438
1022.5515
1026.0192
1030.4681
1044.1724
1060.6677
1069.6758
1081.8370
1087.9443
1089.5882
1102.5525
1121.4549
1129.8621
1155.0411
1175.1593
1182.0648
1197.5205
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5397
0.4972
0.4624
1.6827
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.0946
-163.3371
-164.0821
2.1117
0.8612
0.3318
Report data
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