GENERAL INFO

Title: 000170766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.568211107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0479 -0.9153 -0.0077 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2806 -73.2982 -83.8229 -4.6101 -0.0562 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -542.568186670 Eh
Zero-point correction 0.267257 Eh
Thermal correction to Energy 0.281782 Eh
Thermal correction to Enthalpy 0.282726 Eh
Thermal correction to Gibbs Free Energy 0.227887 Eh
Sum of electronic and zero-point Energies -542.300929 Eh
Sum of electronic and thermal Energies -542.286405 Eh
Sum of electronic and thermal Enthalpies -542.285461 Eh
Sum of electronic and thermal Free Energies -542.340299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0702 0.8633 -0.0056 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8482 -73.6154 -83.8233 4.5696 -0.0052 -0.0231

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