GENERAL INFO

Title: 000078183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2
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: -652.144315692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 2.4733 0.0125 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2589 -79.8805 -94.7606 0.0023 -0.0046 0.2021

JOB |

Energies

Energy Value Units
SCF Done: -652.144316092 Eh
Zero-point correction 0.213425 Eh
Thermal correction to Energy 0.226138 Eh
Thermal correction to Enthalpy 0.227082 Eh
Thermal correction to Gibbs Free Energy 0.172227 Eh
Sum of electronic and zero-point Energies -651.930891 Eh
Sum of electronic and thermal Energies -651.918179 Eh
Sum of electronic and thermal Enthalpies -651.917234 Eh
Sum of electronic and thermal Free Energies -651.972089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 2.4733 -0.0086 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2589 -80.0413 -94.7630 0.0014 -0.0035 0.0764

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