GENERAL INFO

Title: 000275622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173585
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: -614.109018084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5460 1.7307 -0.1940 2.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3380 -88.1317 -81.8188 -9.3833 4.6050 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -614.108992890 Eh
Zero-point correction 0.207820 Eh
Thermal correction to Energy 0.220058 Eh
Thermal correction to Enthalpy 0.221002 Eh
Thermal correction to Gibbs Free Energy 0.168873 Eh
Sum of electronic and zero-point Energies -613.901173 Eh
Sum of electronic and thermal Energies -613.888935 Eh
Sum of electronic and thermal Enthalpies -613.887990 Eh
Sum of electronic and thermal Free Energies -613.940120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 -1.7191 0.6133 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0302 -89.6853 -81.6622 -9.3480 0.0605 1.6820

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