GENERAL INFO

Title: 000107512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -538.951617834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3625 -2.8136 -0.1529 4.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1197 -70.7313 -82.3568 14.5388 0.7947 0.7446

JOB |

Energies

Energy Value Units
SCF Done: -538.951630890 Eh
Zero-point correction 0.200664 Eh
Thermal correction to Energy 0.213279 Eh
Thermal correction to Enthalpy 0.214223 Eh
Thermal correction to Gibbs Free Energy 0.160062 Eh
Sum of electronic and zero-point Energies -538.750967 Eh
Sum of electronic and thermal Energies -538.738352 Eh
Sum of electronic and thermal Enthalpies -538.737408 Eh
Sum of electronic and thermal Free Energies -538.791568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 2.8344 0.0121 4.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0862 -70.9596 -82.4044 -14.2880 -0.0715 -0.0193

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