GENERAL INFO
Title:
000105997
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86552
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 18 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:
-579.639415177
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0918
-1.3162
0.7380
2.5792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.6241
-81.2543
-77.2157
-6.9789
1.3542
1.6761
JOB
|
Energies
Energy
Value
Units
SCF Done:
-579.639455866
Eh
Zero-point correction
0.266367
Eh
Thermal correction to Energy
0.281081
Eh
Thermal correction to Enthalpy
0.282025
Eh
Thermal correction to Gibbs Free Energy
0.224090
Eh
Sum of electronic and zero-point Energies
-579.373088
Eh
Sum of electronic and thermal Energies
-579.358375
Eh
Sum of electronic and thermal Enthalpies
-579.357431
Eh
Sum of electronic and thermal Free Energies
-579.415366
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0633
63.6012
85.1828
96.5920
108.4501
122.3435
172.1219
216.3701
227.5156
231.8453
253.5736
290.7222
324.4374
336.5552
372.7483
402.0105
410.8251
437.9812
467.7116
488.1351
541.6064
559.2881
642.5277
669.4203
751.1913
763.8780
829.9520
879.4196
912.0532
943.9589
951.7731
955.6044
965.8536
968.5229
985.5434
1015.7466
1047.9059
1078.3151
1090.1707
1107.2269
1114.5071
1125.7901
1149.8893
1169.9849
1191.3307
1222.2015
1261.7987
1265.4751
1287.8407
1315.1245
1323.5760
1336.7797
1351.2568
1360.8226
1384.7560
1389.1448
1400.4866
1451.1876
1456.9294
1460.8234
1464.0174
1466.4156
1468.4636
1474.0165
1478.9412
1483.0758
1487.6994
1612.6475
1689.2990
2944.6313
2957.0219
2960.7603
2961.8267
2987.0894
2999.5114
3005.7077
3008.2260
3023.6025
3026.3941
3048.0670
3050.4743
3061.9488
3075.7612
3080.2841
3096.1187
3099.5240
3107.8289
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0782
-1.1867
0.9623
2.5794
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.4625
-80.6825
-77.9492
-6.6632
2.5702
2.3137
Report data
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