GENERAL INFO
Title:
000108809
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85745
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 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:
-502.074131864
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8590
0.8997
1.4291
3.3205
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.6034
-69.6977
-68.7335
-2.6878
-3.3662
-1.3163
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.074080337
Eh
Zero-point correction
0.221549
Eh
Thermal correction to Energy
0.231274
Eh
Thermal correction to Enthalpy
0.232218
Eh
Thermal correction to Gibbs Free Energy
0.186173
Eh
Sum of electronic and zero-point Energies
-501.852531
Eh
Sum of electronic and thermal Energies
-501.842807
Eh
Sum of electronic and thermal Enthalpies
-501.841862
Eh
Sum of electronic and thermal Free Energies
-501.887908
Eh
IR spectrum
Selected frequency:
.... select ....
Base
49.9197
94.9529
145.6531
180.5436
212.6255
329.4553
358.7709
399.4544
429.3664
471.1293
535.7201
630.5553
659.5814
699.1124
734.4114
749.5672
772.8327
795.8659
831.7415
847.4644
890.3483
900.9908
923.7251
939.0073
948.5306
955.6076
956.3134
971.2794
1003.6271
1029.0328
1044.0582
1055.8012
1072.4138
1088.8071
1099.9306
1118.7357
1133.8505
1144.5461
1157.4868
1167.9562
1198.5125
1228.2432
1244.5195
1259.7006
1267.3298
1269.7846
1277.4554
1289.7950
1298.3382
1317.5148
1322.7343
1343.6101
1382.9486
1458.3598
1476.0683
1487.9936
1623.3353
1631.5662
2832.4543
2964.0293
2970.4480
2979.0670
2990.8125
3004.7832
3010.3667
3024.1253
3053.3652
3067.5817
3079.1392
3082.8009
3123.3971
3158.0159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9120
0.6403
1.4615
3.3205
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.7302
-69.2836
-68.9254
-1.7383
-3.4197
-1.2253
Report data
This HTML file