GENERAL INFO

Title: 000104408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83091
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: -463.091183296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1067 -1.9083 -0.2053 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0236 -66.1458 -61.4597 1.1234 -0.0297 -0.7005

JOB |

Energies

Energy Value Units
SCF Done: -463.091170017 Eh
Zero-point correction 0.203417 Eh
Thermal correction to Energy 0.216186 Eh
Thermal correction to Enthalpy 0.217130 Eh
Thermal correction to Gibbs Free Energy 0.163027 Eh
Sum of electronic and zero-point Energies -462.887753 Eh
Sum of electronic and thermal Energies -462.874984 Eh
Sum of electronic and thermal Enthalpies -462.874040 Eh
Sum of electronic and thermal Free Energies -462.928143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 1.9191 0.0012 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0003 -66.3797 -61.3659 -1.1770 -0.0028 -0.0132

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