GENERAL INFO

Title: 000083277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55503
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: -463.047682546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6413 0.0001 -1.7151 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9369 -66.4670 -59.3448 -0.0002 -0.3081 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -463.047681245 Eh
Zero-point correction 0.205202 Eh
Thermal correction to Energy 0.216028 Eh
Thermal correction to Enthalpy 0.216972 Eh
Thermal correction to Gibbs Free Energy 0.169506 Eh
Sum of electronic and zero-point Energies -462.842479 Eh
Sum of electronic and thermal Energies -462.831653 Eh
Sum of electronic and thermal Enthalpies -462.830709 Eh
Sum of electronic and thermal Free Energies -462.878175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6334 0.0000 -1.7227 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1744 -66.4670 -59.3675 0.0000 0.4239 -0.0002

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