GENERAL INFO

Title: 000092833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59709
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: -464.054927234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9040 0.6070 1.7114 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1698 -61.2006 -70.6265 -0.8719 -6.3971 -4.5762

JOB |

Energies

Energy Value Units
SCF Done: -464.054928872 Eh
Zero-point correction 0.213558 Eh
Thermal correction to Energy 0.224916 Eh
Thermal correction to Enthalpy 0.225861 Eh
Thermal correction to Gibbs Free Energy 0.175176 Eh
Sum of electronic and zero-point Energies -463.841371 Eh
Sum of electronic and thermal Energies -463.830012 Eh
Sum of electronic and thermal Enthalpies -463.829068 Eh
Sum of electronic and thermal Free Energies -463.879753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9128 -0.6215 1.7015 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4810 -61.3018 -70.5491 -0.8143 6.0016 4.6959

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