GENERAL INFO

Title: 000223159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.119325998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6223 2.9943 -3.9434 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7159 -83.0702 -86.9354 -9.4330 9.3978 0.2926

JOB |

Energies

Energy Value Units
SCF Done: -614.119344523 Eh
Zero-point correction 0.207527 Eh
Thermal correction to Energy 0.220150 Eh
Thermal correction to Enthalpy 0.221094 Eh
Thermal correction to Gibbs Free Energy 0.166881 Eh
Sum of electronic and zero-point Energies -613.911818 Eh
Sum of electronic and thermal Energies -613.899194 Eh
Sum of electronic and thermal Enthalpies -613.898250 Eh
Sum of electronic and thermal Free Energies -613.952463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9795 4.8862 0.2598 4.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3872 -82.6147 -84.3945 14.1418 0.7095 -0.1678

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