GENERAL INFO

Title: 000010820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.036617871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 -1.1583 0.0011 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0921 -68.6757 -73.9929 8.1646 -0.0086 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -538.036619854 Eh
Zero-point correction 0.195291 Eh
Thermal correction to Energy 0.207091 Eh
Thermal correction to Enthalpy 0.208035 Eh
Thermal correction to Gibbs Free Energy 0.156783 Eh
Sum of electronic and zero-point Energies -537.841329 Eh
Sum of electronic and thermal Energies -537.829529 Eh
Sum of electronic and thermal Enthalpies -537.828585 Eh
Sum of electronic and thermal Free Energies -537.879837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6252 -1.1761 -0.0001 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3432 -68.8788 -73.9929 8.3375 0.0001 -0.0015

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