GENERAL INFO

Title: 000287963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.815622707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 0.0219 0.0066 0.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3187 -57.8874 -54.8763 -4.1334 -0.3248 -0.6022

JOB |

Energies

Energy Value Units
SCF Done: -423.815620592 Eh
Zero-point correction 0.177285 Eh
Thermal correction to Energy 0.187456 Eh
Thermal correction to Enthalpy 0.188400 Eh
Thermal correction to Gibbs Free Energy 0.142426 Eh
Sum of electronic and zero-point Energies -423.638335 Eh
Sum of electronic and thermal Energies -423.628165 Eh
Sum of electronic and thermal Enthalpies -423.627220 Eh
Sum of electronic and thermal Free Energies -423.673194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 -0.0185 -0.0082 0.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2898 -57.9103 -54.8903 4.0882 0.3952 -0.6337

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