GENERAL INFO

Title: 000062465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.934075947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6191 -0.2099 -0.1618 1.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3914 -48.5918 -69.5967 1.5247 0.3788 1.1683

JOB |

Energies

Energy Value Units
SCF Done: -499.934073105 Eh
Zero-point correction 0.188769 Eh
Thermal correction to Energy 0.200178 Eh
Thermal correction to Enthalpy 0.201122 Eh
Thermal correction to Gibbs Free Energy 0.151205 Eh
Sum of electronic and zero-point Energies -499.745305 Eh
Sum of electronic and thermal Energies -499.733895 Eh
Sum of electronic and thermal Enthalpies -499.732951 Eh
Sum of electronic and thermal Free Energies -499.782868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6162 0.2269 -0.1677 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5243 -48.6328 -69.5474 1.1570 -0.4055 -1.5049

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