GENERAL INFO
Title:
000112494
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88041
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 20 O 1
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:
-619.858060559
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9078
1.5603
-0.1023
3.3016
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5927
-89.6587
-92.9359
12.0801
-2.0328
2.2239
JOB
|
Energies
Energy
Value
Units
SCF Done:
-619.858035565
Eh
Zero-point correction
0.300517
Eh
Thermal correction to Energy
0.317048
Eh
Thermal correction to Enthalpy
0.317993
Eh
Thermal correction to Gibbs Free Energy
0.255817
Eh
Sum of electronic and zero-point Energies
-619.557518
Eh
Sum of electronic and thermal Energies
-619.540987
Eh
Sum of electronic and thermal Enthalpies
-619.540043
Eh
Sum of electronic and thermal Free Energies
-619.602219
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.6238
35.2939
39.6015
67.3124
106.0449
128.1331
167.7037
186.0844
207.1833
239.2052
243.4858
256.7124
269.3861
306.0414
309.8770
310.8385
338.0015
364.0989
381.4131
389.8881
459.3501
469.8961
521.0455
562.6454
607.8546
666.0988
690.5423
716.7585
783.2602
807.3906
815.9153
864.9470
896.6584
909.5550
913.9063
919.5043
927.2134
931.0022
933.2438
942.4071
980.5456
990.4737
1019.2166
1025.2140
1055.3056
1087.2551
1098.9967
1123.8390
1130.8830
1187.1528
1204.3110
1205.8597
1208.7741
1221.1289
1247.8218
1278.1816
1295.7682
1315.2603
1326.0594
1374.6338
1374.8069
1378.1374
1384.8910
1397.0366
1403.1883
1430.2971
1458.6488
1464.1265
1465.6583
1467.2570
1473.3212
1475.4152
1476.9695
1484.4831
1485.8279
1496.6968
1593.2840
1612.3090
1642.2581
2831.2145
2939.8728
2971.8179
2972.2528
2972.6930
2977.7887
2994.6312
3037.3788
3067.2901
3067.6150
3069.0766
3076.3088
3077.6074
3080.6756
3089.2604
3100.0092
3110.1842
3125.4419
3141.9475
3150.2943
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8630
1.6371
-0.1574
3.3017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0856
-89.7922
-93.0991
12.2092
-2.4095
2.0347
Report data
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