GENERAL INFO

Title: 000076732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48560
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: -463.095024742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2769 -1.5547 -0.0055 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0511 -65.3121 -61.8162 -1.7239 0.0020 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -463.095020495 Eh
Zero-point correction 0.202519 Eh
Thermal correction to Energy 0.214982 Eh
Thermal correction to Enthalpy 0.215926 Eh
Thermal correction to Gibbs Free Energy 0.164614 Eh
Sum of electronic and zero-point Energies -462.892502 Eh
Sum of electronic and thermal Energies -462.880038 Eh
Sum of electronic and thermal Enthalpies -462.879094 Eh
Sum of electronic and thermal Free Energies -462.930406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3090 1.5487 -0.0004 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9617 -65.3231 -61.8163 -1.3947 0.0007 0.0009

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