GENERAL INFO

Title: 000136330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69711
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: -464.029657881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6818 3.0147 0.3059 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3744 -71.3919 -67.6742 5.2651 1.2857 -0.2952

JOB |

Energies

Energy Value Units
SCF Done: -464.029655874 Eh
Zero-point correction 0.211993 Eh
Thermal correction to Energy 0.223469 Eh
Thermal correction to Enthalpy 0.224413 Eh
Thermal correction to Gibbs Free Energy 0.175563 Eh
Sum of electronic and zero-point Energies -463.817663 Eh
Sum of electronic and thermal Energies -463.806187 Eh
Sum of electronic and thermal Enthalpies -463.805243 Eh
Sum of electronic and thermal Free Energies -463.854093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 2.9562 -0.1633 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9487 -70.5919 -67.7303 5.7664 0.0479 0.4979

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