GENERAL INFO
Title:
000109504
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85269
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 Cl 1 O 3 Si 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:
-1442.82037215
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3343
0.0425
-0.8117
1.5623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9540
-98.7138
-128.9215
-1.0239
22.2770
0.6592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1442.82032151
Eh
Zero-point correction
0.287875
Eh
Thermal correction to Energy
0.309899
Eh
Thermal correction to Enthalpy
0.310843
Eh
Thermal correction to Gibbs Free Energy
0.230444
Eh
Sum of electronic and zero-point Energies
-1442.532446
Eh
Sum of electronic and thermal Energies
-1442.510423
Eh
Sum of electronic and thermal Enthalpies
-1442.509479
Eh
Sum of electronic and thermal Free Energies
-1442.589878
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8030
22.2229
29.8751
36.7620
48.0771
48.6659
56.1130
65.2138
71.8054
77.8634
82.6826
84.9337
114.8465
135.2129
139.0754
158.5369
184.5832
223.2348
261.6793
279.0924
298.5519
338.7995
367.7447
371.4579
402.9435
403.7541
470.9469
525.6541
578.7710
617.0885
636.7841
686.9059
707.5955
731.7819
756.4670
773.5760
802.5263
823.3959
846.6688
864.7632
899.2247
937.9379
960.2744
974.1063
1002.1380
1013.4761
1044.3429
1047.1242
1065.8042
1085.3722
1117.5551
1120.2607
1122.4304
1123.3628
1140.6248
1144.0791
1146.5789
1151.3545
1190.1032
1219.8606
1226.5304
1234.7513
1243.8576
1267.6600
1319.2579
1323.5612
1386.6364
1412.9736
1430.6583
1441.8168
1447.7859
1450.6488
1461.5920
1468.7586
1469.2655
1473.4748
1474.0975
1475.6880
1477.0755
1487.0981
1506.8077
1582.7831
1621.1699
2940.5027
2945.0409
2958.9455
2989.2776
3002.1524
3023.8673
3026.5695
3037.8082
3046.4104
3063.2969
3065.4363
3089.0779
3090.7110
3093.4851
3115.7351
3117.3971
3137.6686
3144.0051
3146.9329
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3791
0.0608
-0.7332
1.5631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.3722
-98.7454
-126.0782
-1.2572
22.3228
0.6709
Report data
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