GENERAL INFO
Title:
000109186
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85506
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-655.778651531
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3443
-0.5395
1.8350
1.9434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.1812
-88.2216
-91.3874
-3.4311
1.0453
6.5035
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.778622006
Eh
Zero-point correction
0.277821
Eh
Thermal correction to Energy
0.294244
Eh
Thermal correction to Enthalpy
0.295188
Eh
Thermal correction to Gibbs Free Energy
0.230418
Eh
Sum of electronic and zero-point Energies
-655.500801
Eh
Sum of electronic and thermal Energies
-655.484378
Eh
Sum of electronic and thermal Enthalpies
-655.483434
Eh
Sum of electronic and thermal Free Energies
-655.548204
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0663
25.8256
34.2462
58.1895
64.2756
66.1388
78.5465
169.1258
182.6202
207.6499
218.8736
234.1289
259.3664
294.5035
314.7504
389.7502
402.2856
405.5112
429.2083
512.6367
535.6954
559.8157
607.7134
617.5483
628.0327
702.6271
756.9557
777.3859
813.5324
846.6796
852.7078
892.8276
905.8837
917.4838
924.7959
952.1836
962.2010
976.1714
990.4953
994.2359
995.9695
1026.1183
1041.8438
1055.7011
1078.1284
1131.6498
1146.4278
1172.8395
1176.3244
1187.5934
1200.4417
1214.1715
1240.9610
1265.0193
1301.1192
1312.6447
1334.9262
1339.8830
1363.4948
1377.6310
1382.1229
1390.7624
1396.0006
1445.4621
1447.6803
1453.6887
1455.7083
1467.8018
1470.8477
1481.6952
1484.2641
1490.2163
1595.4457
1614.0692
1644.7988
2966.0884
2969.5283
2975.3167
2988.4240
3004.9151
3030.6747
3052.2143
3058.3302
3067.1379
3068.5373
3071.8839
3097.8807
3122.3147
3127.3922
3138.7795
3139.4731
3148.9412
3164.3478
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2162
-0.9334
-1.6909
1.9435
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.3529
-91.7869
-88.6682
2.6414
-0.2911
-6.5622
Report data
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