GENERAL INFO
Title:
000107240
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85301
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 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:
-577.251724524
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5035
0.3958
0.1979
1.5672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4593
-76.4092
-76.5629
1.5489
0.0751
0.5414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-577.251619131
Eh
Zero-point correction
0.226722
Eh
Thermal correction to Energy
0.238002
Eh
Thermal correction to Enthalpy
0.238946
Eh
Thermal correction to Gibbs Free Energy
0.188748
Eh
Sum of electronic and zero-point Energies
-577.024897
Eh
Sum of electronic and thermal Energies
-577.013617
Eh
Sum of electronic and thermal Enthalpies
-577.012673
Eh
Sum of electronic and thermal Free Energies
-577.062871
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.9526
49.0588
95.5184
142.7002
190.4106
239.6696
263.8393
342.1547
347.7694
410.6663
428.0385
466.3562
503.1254
523.1526
586.5174
611.6232
660.8895
694.0821
758.9085
768.5084
776.0931
822.9290
833.1424
846.7826
875.6245
887.6853
901.8537
933.3497
963.0192
981.5485
985.8439
1010.1619
1018.6105
1023.1444
1052.1507
1081.5435
1106.5289
1117.0272
1165.8692
1171.9807
1176.6428
1185.1835
1205.3845
1251.1460
1270.0632
1309.4608
1315.3932
1333.1319
1343.0287
1348.3009
1355.2593
1364.6452
1385.0862
1442.8489
1446.6848
1457.1339
1461.8889
1474.6907
1477.8046
1591.9613
1609.4946
2985.3294
2991.3256
2998.6572
3001.5362
3026.3520
3045.4068
3059.8969
3073.5843
3090.1019
3126.9523
3136.4886
3155.0771
3167.3170
3177.5530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5102
-0.3879
-0.1599
1.5674
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.8618
-76.3299
-76.6980
-1.2895
-0.0100
0.5326
Report data
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