GENERAL INFO

Title: 000066139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -650.965243716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0851 -1.7631 -0.7765 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3366 -79.4542 -86.0430 0.1103 -0.7348 0.2016

JOB |

Energies

Energy Value Units
SCF Done: -650.965259034 Eh
Zero-point correction 0.190383 Eh
Thermal correction to Energy 0.202639 Eh
Thermal correction to Enthalpy 0.203583 Eh
Thermal correction to Gibbs Free Energy 0.150201 Eh
Sum of electronic and zero-point Energies -650.774876 Eh
Sum of electronic and thermal Energies -650.762620 Eh
Sum of electronic and thermal Enthalpies -650.761676 Eh
Sum of electronic and thermal Free Energies -650.815058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1264 -1.6750 -0.6954 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8794 -79.5667 -85.9808 -0.8005 -0.3282 -0.5352

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