GENERAL INFO

Title: 000185662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110963
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: -463.091999981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5227 -61.3462 -64.9338 -6.8418 -12.8082 -4.1216

JOB |

Energies

Energy Value Units
SCF Done: -463.092012572 Eh
Zero-point correction 0.202312 Eh
Thermal correction to Energy 0.215094 Eh
Thermal correction to Enthalpy 0.216038 Eh
Thermal correction to Gibbs Free Energy 0.163060 Eh
Sum of electronic and zero-point Energies -462.889700 Eh
Sum of electronic and thermal Energies -462.876919 Eh
Sum of electronic and thermal Enthalpies -462.875975 Eh
Sum of electronic and thermal Free Energies -462.928953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6246 -63.3227 -64.8545 -8.7690 -11.0163 -5.3237

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