GENERAL INFO

Title: 000104893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86956
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: -463.096312456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0589 -2.0966 -0.2449 2.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9564 -64.9046 -62.3431 6.5628 -0.6173 -2.0007

JOB |

Energies

Energy Value Units
SCF Done: -463.096293435 Eh
Zero-point correction 0.204555 Eh
Thermal correction to Energy 0.216738 Eh
Thermal correction to Enthalpy 0.217682 Eh
Thermal correction to Gibbs Free Energy 0.165139 Eh
Sum of electronic and zero-point Energies -462.891739 Eh
Sum of electronic and thermal Energies -462.879555 Eh
Sum of electronic and thermal Enthalpies -462.878611 Eh
Sum of electronic and thermal Free Energies -462.931154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -2.0848 0.3337 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7485 -64.3971 -62.5192 -7.0157 -0.4474 2.5395

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