GENERAL INFO

Title: 000270623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172709
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: -464.047416923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3586 -0.7630 0.0000 1.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4861 -61.0009 -70.9376 4.4556 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -464.047411410 Eh
Zero-point correction 0.213057 Eh
Thermal correction to Energy 0.223687 Eh
Thermal correction to Enthalpy 0.224631 Eh
Thermal correction to Gibbs Free Energy 0.177503 Eh
Sum of electronic and zero-point Energies -463.834354 Eh
Sum of electronic and thermal Energies -463.823725 Eh
Sum of electronic and thermal Enthalpies -463.822780 Eh
Sum of electronic and thermal Free Energies -463.869909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 -0.6762 0.0000 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7917 -61.6588 -70.9375 4.1845 0.0002 -0.0003

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