GENERAL INFO

Title: 000141462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12
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: -501.824366659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 -0.0324 -0.0169 0.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5590 -69.9012 -78.7555 -0.8935 2.5937 3.7382

JOB |

Energies

Energy Value Units
SCF Done: -501.824366617 Eh
Zero-point correction 0.205221 Eh
Thermal correction to Energy 0.215355 Eh
Thermal correction to Enthalpy 0.216300 Eh
Thermal correction to Gibbs Free Energy 0.170063 Eh
Sum of electronic and zero-point Energies -501.619146 Eh
Sum of electronic and thermal Energies -501.609011 Eh
Sum of electronic and thermal Enthalpies -501.608067 Eh
Sum of electronic and thermal Free Energies -501.654304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 -0.0338 -0.0148 0.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5013 -69.6758 -79.0486 -0.7749 2.4961 3.4619

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