GENERAL INFO
Title:
000065030
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38721
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 18 O 4
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:
-882.146351471
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3810
6.5096
0.3808
6.5318
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.7628
-128.3303
-105.7426
-6.0057
-6.6007
-0.2013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-882.146360739
Eh
Zero-point correction
0.298993
Eh
Thermal correction to Energy
0.317186
Eh
Thermal correction to Enthalpy
0.318131
Eh
Thermal correction to Gibbs Free Energy
0.253857
Eh
Sum of electronic and zero-point Energies
-881.847368
Eh
Sum of electronic and thermal Energies
-881.829174
Eh
Sum of electronic and thermal Enthalpies
-881.828230
Eh
Sum of electronic and thermal Free Energies
-881.892504
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.2781
56.4342
71.8907
91.3779
103.1403
132.4868
160.3130
193.5952
194.3124
202.6418
210.3546
229.9276
237.8555
256.0875
293.4325
306.3565
313.1270
336.6769
351.8633
368.9824
391.0772
411.2014
431.3479
477.6235
494.3503
505.7500
536.7834
548.1032
574.8603
608.4920
645.9258
669.8380
687.5227
719.2966
749.4268
779.4293
836.3819
840.6300
869.3770
901.1663
923.2042
929.0796
939.8751
971.9088
988.1726
998.9447
1005.1326
1028.5297
1033.3315
1043.2402
1058.4246
1082.3380
1101.7676
1110.7551
1114.9958
1130.9683
1151.2169
1157.1036
1167.4686
1188.9631
1204.1387
1217.9958
1245.8400
1268.1579
1293.5458
1298.1908
1305.1373
1312.3188
1334.1529
1362.3338
1370.0455
1374.1060
1381.0292
1391.2548
1393.2788
1402.0816
1456.5610
1456.9242
1472.6157
1472.9676
1478.1668
1480.0773
1481.8169
1550.1335
1623.8179
1662.5100
1714.1821
2946.5783
2955.3475
2970.4443
2972.4511
2985.3188
2993.4409
3000.4739
3031.6422
3053.9054
3077.9524
3083.8260
3089.5510
3094.7634
3096.8048
3108.1067
3127.4953
3155.4645
3538.6675
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5497
6.4971
0.3843
6.5317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.0103
-128.3784
-105.8973
-6.4099
-6.9412
-0.0986
Report data
This HTML file