GENERAL INFO
Title:
000110755
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88870
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 18 Cl 3 O 3 P 1 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:
-2697.78456776
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2837
1.2560
-1.6037
2.0567
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.1998
-133.1036
-143.3314
-7.4963
-2.7791
1.4397
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2697.78434766
Eh
Zero-point correction
0.266338
Eh
Thermal correction to Energy
0.289559
Eh
Thermal correction to Enthalpy
0.290503
Eh
Thermal correction to Gibbs Free Energy
0.207183
Eh
Sum of electronic and zero-point Energies
-2697.518010
Eh
Sum of electronic and thermal Energies
-2697.494789
Eh
Sum of electronic and thermal Enthalpies
-2697.493844
Eh
Sum of electronic and thermal Free Energies
-2697.577165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5940
18.8566
20.9001
21.7373
25.1401
43.9661
73.9512
75.1507
79.4789
104.2008
113.2584
130.0850
156.4185
166.1408
167.4708
192.1886
197.1412
210.4884
216.8330
237.2493
275.0000
282.1587
291.8864
334.3208
336.9066
340.1188
386.1568
425.1109
437.6255
444.8154
470.2760
491.9242
539.0545
639.5080
673.6365
682.3428
686.6831
691.7889
716.5307
836.6953
854.3723
862.4088
881.0131
883.9085
884.0172
920.5273
929.5891
935.5396
1013.9384
1018.1618
1026.1234
1062.6646
1087.0292
1088.5754
1133.2197
1135.4020
1141.5766
1191.9725
1193.9855
1198.5371
1261.2879
1262.7427
1272.2553
1317.5855
1320.0259
1323.7604
1333.4149
1341.7309
1345.2426
1390.6970
1394.3652
1394.9011
1428.4630
1429.3639
1438.2438
1459.2112
1462.1690
1463.2337
1473.6716
1475.3700
1475.3997
2965.1363
2989.1583
2991.2066
2999.4646
3001.2551
3002.2135
3049.9948
3063.1199
3063.1824
3089.3902
3091.8077
3099.1314
3100.1006
3100.3594
3122.5389
3134.9314
3149.4905
3149.9000
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7319
1.0611
-1.6015
2.0558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.6320
-129.8319
-143.0697
-6.1214
-1.8316
-0.0200
Report data
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