GENERAL INFO

Title: 000137721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -462.997953534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 0.7832 -1.8816 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3189 -57.7930 -61.6543 3.6641 -2.0861 -1.5044

JOB |

Energies

Energy Value Units
SCF Done: -462.997948612 Eh
Zero-point correction 0.201568 Eh
Thermal correction to Energy 0.214154 Eh
Thermal correction to Enthalpy 0.215098 Eh
Thermal correction to Gibbs Free Energy 0.161513 Eh
Sum of electronic and zero-point Energies -462.796381 Eh
Sum of electronic and thermal Energies -462.783795 Eh
Sum of electronic and thermal Enthalpies -462.782851 Eh
Sum of electronic and thermal Free Energies -462.836436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1755 0.9071 1.8777 2.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6032 -58.4693 -61.5114 -2.7516 -2.0462 1.2252

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