GENERAL INFO

Title: 000256081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.685915455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9476 2.5917 0.3282 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8392 -51.4893 -50.1189 -3.5632 -0.5263 -0.5889

JOB |

Energies

Energy Value Units
SCF Done: -348.685919703 Eh
Zero-point correction 0.170488 Eh
Thermal correction to Energy 0.180084 Eh
Thermal correction to Enthalpy 0.181028 Eh
Thermal correction to Gibbs Free Energy 0.135418 Eh
Sum of electronic and zero-point Energies -348.515432 Eh
Sum of electronic and thermal Energies -348.505836 Eh
Sum of electronic and thermal Enthalpies -348.504892 Eh
Sum of electronic and thermal Free Energies -348.550502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 -2.6442 -0.0007 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6754 -51.5332 -49.9984 3.3719 0.0413 0.0192

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