GENERAL INFO
Title:
catalyst
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216335
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Prasad, Supreeth
Formula:
C14H21CoO4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
353.150 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:
-2229.24529310
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2568
-0.2867
-1.0372
4.3907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.0621
-109.5128
-121.9123
-2.2707
4.8216
3.2121
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2229.24529310
Eh
Zero-point correction
0.325395
Eh
Thermal correction to Energy
0.357011
Eh
Thermal correction to Enthalpy
0.358130
Eh
Thermal correction to Gibbs Free Energy
0.257168
Eh
Sum of electronic and zero-point Energies
-2228.919898
Eh
Sum of electronic and thermal Energies
-2228.888282
Eh
Sum of electronic and thermal Enthalpies
-2228.887163
Eh
Sum of electronic and thermal Free Energies
-2228.988125
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.5373
40.4745
60.1295
69.8654
72.2819
79.6159
86.3817
95.3365
99.0534
109.0996
119.7979
126.6437
135.0159
153.7384
157.7334
179.4101
188.2438
199.8920
216.7627
228.2655
249.1768
280.1025
285.7984
290.3175
304.0277
315.4312
355.1412
367.8482
443.5848
449.0726
463.6895
482.6653
542.5579
548.1369
551.5100
567.3520
603.0879
610.3702
618.7043
621.7360
625.3080
694.3766
704.3949
822.1350
825.2600
944.3074
958.0995
972.1322
977.0275
1009.9267
1013.6047
1033.2648
1035.9064
1038.9734
1045.7457
1048.6173
1051.4565
1052.8089
1090.8132
1093.8528
1121.1211
1185.9777
1190.8860
1335.5251
1361.7137
1377.8902
1380.8505
1384.4635
1393.8099
1395.2732
1398.6487
1424.9483
1427.8260
1428.6661
1437.0675
1437.8754
1442.6883
1442.9178
1444.1386
1449.1106
1456.7166
1459.3163
1461.9086
1468.0064
1469.6237
1479.6748
1489.6829
1504.9898
1523.8808
1536.0600
1549.3281
1595.1057
1748.8035
3028.5645
3029.4305
3033.0901
3037.6866
3041.0584
3043.3489
3050.6928
3110.7852
3112.7097
3115.6110
3118.3596
3121.2587
3123.0285
3135.2044
3142.7147
3144.1654
3147.2888
3149.1381
3161.3058
3169.6637
3173.5753
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2568
-0.2868
-1.0372
4.3907
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.0621
-109.5127
-121.9123
-2.2707
4.8216
3.2121
Report data
This HTML file