GENERAL INFO

Title: 000286712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.176152627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1166 4.8496 -1.7942 5.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1539 -88.2153 -85.9056 12.8305 -5.5581 5.5325

JOB |

Energies

Energy Value Units
SCF Done: -652.176159011 Eh
Zero-point correction 0.215498 Eh
Thermal correction to Energy 0.227185 Eh
Thermal correction to Enthalpy 0.228129 Eh
Thermal correction to Gibbs Free Energy 0.177355 Eh
Sum of electronic and zero-point Energies -651.960661 Eh
Sum of electronic and thermal Energies -651.948974 Eh
Sum of electronic and thermal Enthalpies -651.948030 Eh
Sum of electronic and thermal Free Energies -651.998804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 4.8686 1.8799 5.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3938 -89.1055 -85.9020 -12.6262 -5.5969 -5.5041

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