GENERAL INFO

Title: 000074556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.043963992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3297 -0.7714 1.1083 1.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0094 -60.3226 -69.6817 -0.5344 0.5315 -0.7390

JOB |

Energies

Energy Value Units
SCF Done: -464.043989243 Eh
Zero-point correction 0.213795 Eh
Thermal correction to Energy 0.225101 Eh
Thermal correction to Enthalpy 0.226045 Eh
Thermal correction to Gibbs Free Energy 0.174888 Eh
Sum of electronic and zero-point Energies -463.830194 Eh
Sum of electronic and thermal Energies -463.818888 Eh
Sum of electronic and thermal Enthalpies -463.817944 Eh
Sum of electronic and thermal Free Energies -463.869101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2328 -0.8787 1.1401 1.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5797 -60.2553 -69.7286 -0.4213 0.6226 -0.5800

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