GENERAL INFO
Title:
000106865
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86310
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 O 2
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:
-578.431953370
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6371
-0.4135
-1.3972
1.5903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0919
-77.3644
-82.1755
2.6502
-2.4552
-1.9963
JOB
|
Energies
Energy
Value
Units
SCF Done:
-578.431850321
Eh
Zero-point correction
0.246325
Eh
Thermal correction to Energy
0.259212
Eh
Thermal correction to Enthalpy
0.260157
Eh
Thermal correction to Gibbs Free Energy
0.205992
Eh
Sum of electronic and zero-point Energies
-578.185525
Eh
Sum of electronic and thermal Energies
-578.172638
Eh
Sum of electronic and thermal Enthalpies
-578.171694
Eh
Sum of electronic and thermal Free Energies
-578.225858
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8775
55.2035
79.0765
98.7179
146.4971
190.4980
206.8701
234.8045
253.9330
268.8012
294.5318
343.2976
396.6533
453.7694
467.9386
497.3177
618.5949
683.8144
710.7448
725.5596
758.3384
786.8660
798.4305
804.9423
838.0196
880.5561
890.7099
898.3940
911.9731
928.7997
963.0974
971.8716
988.8668
1009.9654
1026.9968
1043.7543
1070.7247
1090.4795
1095.4050
1112.3873
1117.7125
1134.9505
1137.1662
1162.9775
1188.4308
1218.8922
1239.9344
1248.3352
1260.1497
1267.6278
1281.8992
1307.2306
1334.1357
1346.4869
1362.0796
1384.7807
1401.1155
1463.9524
1469.7505
1473.3731
1473.8734
1479.5889
1486.2720
1578.8714
1622.8865
2971.6622
2995.1496
3006.8794
3008.5755
3022.2118
3056.6684
3065.0283
3066.4855
3070.9272
3076.8514
3086.3348
3091.4965
3098.5555
3106.8200
3153.8349
3187.1828
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6458
-0.2279
-1.4355
1.5905
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.6463
-77.3168
-82.7016
2.6295
0.8383
-0.6376
Report data
This HTML file