GENERAL INFO

Title: 000295626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186913
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: -652.189721755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0813 -4.2734 -2.6128 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6850 -89.8111 -86.5640 2.9526 12.7812 0.4770

JOB |

Energies

Energy Value Units
SCF Done: -652.189763314 Eh
Zero-point correction 0.215303 Eh
Thermal correction to Energy 0.227086 Eh
Thermal correction to Enthalpy 0.228030 Eh
Thermal correction to Gibbs Free Energy 0.176833 Eh
Sum of electronic and zero-point Energies -651.974460 Eh
Sum of electronic and thermal Energies -651.962678 Eh
Sum of electronic and thermal Enthalpies -651.961733 Eh
Sum of electronic and thermal Free Energies -652.012930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0825 -4.3473 2.4857 6.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5997 -90.1300 -86.9032 -3.2014 12.4611 -0.5352

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