GENERAL INFO

Title: 000028539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.846959887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2914 -1.1772 0.1982 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3114 -51.3819 -54.5743 2.6953 -2.8083 2.4756

JOB |

Energies

Energy Value Units
SCF Done: -423.846965218 Eh
Zero-point correction 0.178428 Eh
Thermal correction to Energy 0.187736 Eh
Thermal correction to Enthalpy 0.188680 Eh
Thermal correction to Gibbs Free Energy 0.144800 Eh
Sum of electronic and zero-point Energies -423.668537 Eh
Sum of electronic and thermal Energies -423.659229 Eh
Sum of electronic and thermal Enthalpies -423.658285 Eh
Sum of electronic and thermal Free Energies -423.702165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3012 1.1464 -0.1663 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8480 -51.4224 -54.6432 -2.6351 2.8711 2.5100

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