GENERAL INFO

Title: 000273831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.040953492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5868 -2.2709 -0.8501 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0658 -57.7534 -58.0210 -2.5863 -0.3663 1.2098

JOB |

Energies

Energy Value Units
SCF Done: -463.040967722 Eh
Zero-point correction 0.208368 Eh
Thermal correction to Energy 0.218042 Eh
Thermal correction to Enthalpy 0.218986 Eh
Thermal correction to Gibbs Free Energy 0.174265 Eh
Sum of electronic and zero-point Energies -462.832599 Eh
Sum of electronic and thermal Energies -462.822926 Eh
Sum of electronic and thermal Enthalpies -462.821982 Eh
Sum of electronic and thermal Free Energies -462.866703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5606 2.2864 -0.8569 2.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2931 -57.7602 -58.0116 -2.1886 0.4588 -1.1835

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