GENERAL INFO

Title: 000012563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10843
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: -501.890185346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 -0.3839 -0.0003 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8454 -74.8079 -74.7967 -0.1237 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -501.890186244 Eh
Zero-point correction 0.204940 Eh
Thermal correction to Energy 0.215070 Eh
Thermal correction to Enthalpy 0.216014 Eh
Thermal correction to Gibbs Free Energy 0.169006 Eh
Sum of electronic and zero-point Energies -501.685246 Eh
Sum of electronic and thermal Energies -501.675116 Eh
Sum of electronic and thermal Enthalpies -501.674172 Eh
Sum of electronic and thermal Free Energies -501.721180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2697 0.3851 0.0003 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8421 -74.8429 -74.7967 0.1048 0.0003 -0.0003

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