GENERAL INFO

Title: 000256994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192578
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: -614.125650136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6443 -2.3218 4.2998 6.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5002 -80.0035 -86.7246 -8.0242 13.1110 -2.5557

JOB |

Energies

Energy Value Units
SCF Done: -614.125652956 Eh
Zero-point correction 0.207844 Eh
Thermal correction to Energy 0.220082 Eh
Thermal correction to Enthalpy 0.221026 Eh
Thermal correction to Gibbs Free Energy 0.168201 Eh
Sum of electronic and zero-point Energies -613.917809 Eh
Sum of electronic and thermal Energies -613.905571 Eh
Sum of electronic and thermal Enthalpies -613.904627 Eh
Sum of electronic and thermal Free Energies -613.957452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3212 -5.0676 0.6698 6.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2065 -83.0742 -84.5059 -14.8519 1.3802 1.1833

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