GENERAL INFO

Title: 000261694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.058157829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 2.6924 0.7465 3.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9577 -70.6865 -64.1094 -7.9437 -1.9949 -0.7613

JOB |

Energies

Energy Value Units
SCF Done: -464.058174468 Eh
Zero-point correction 0.217816 Eh
Thermal correction to Energy 0.226563 Eh
Thermal correction to Enthalpy 0.227508 Eh
Thermal correction to Gibbs Free Energy 0.184066 Eh
Sum of electronic and zero-point Energies -463.840359 Eh
Sum of electronic and thermal Energies -463.831611 Eh
Sum of electronic and thermal Enthalpies -463.830667 Eh
Sum of electronic and thermal Free Energies -463.874108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8160 2.7436 -0.7143 3.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6804 -71.2105 -64.0380 8.0309 -1.8793 0.6725

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