GENERAL INFO

Title: 000294849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185925
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: -463.098335101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2437 0.0365 0.4571 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7684 -61.5982 -63.1803 3.6814 1.4083 -0.7678

JOB |

Energies

Energy Value Units
SCF Done: -463.098341304 Eh
Zero-point correction 0.204644 Eh
Thermal correction to Energy 0.216814 Eh
Thermal correction to Enthalpy 0.217758 Eh
Thermal correction to Gibbs Free Energy 0.165425 Eh
Sum of electronic and zero-point Energies -462.893697 Eh
Sum of electronic and thermal Energies -462.881527 Eh
Sum of electronic and thermal Enthalpies -462.880583 Eh
Sum of electronic and thermal Free Energies -462.932917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2415 -0.1750 -0.4352 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7295 -62.0730 -62.9789 -3.6725 -1.0003 -0.9110

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