GENERAL INFO

Title: 000012564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10842
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: -501.890935020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3349 -0.3583 -0.0559 0.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8455 -74.8481 -74.7342 -0.0499 -0.1802 0.1108

JOB |

Energies

Energy Value Units
SCF Done: -501.890931657 Eh
Zero-point correction 0.204658 Eh
Thermal correction to Energy 0.214105 Eh
Thermal correction to Enthalpy 0.215049 Eh
Thermal correction to Gibbs Free Energy 0.169425 Eh
Sum of electronic and zero-point Energies -501.686274 Eh
Sum of electronic and thermal Energies -501.676827 Eh
Sum of electronic and thermal Enthalpies -501.675883 Eh
Sum of electronic and thermal Free Energies -501.721507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3421 -0.3520 0.0531 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8833 -74.8681 -74.7358 -0.1610 -0.1857 -0.1068

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