GENERAL INFO

Title: 000144522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 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: -608.793219601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6516 2.1122 -3.0294 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5774 -80.8586 -86.4121 14.3598 8.7820 1.5633

JOB |

Energies

Energy Value Units
SCF Done: -608.793196586 Eh
Zero-point correction 0.170278 Eh
Thermal correction to Energy 0.181503 Eh
Thermal correction to Enthalpy 0.182447 Eh
Thermal correction to Gibbs Free Energy 0.132720 Eh
Sum of electronic and zero-point Energies -608.622919 Eh
Sum of electronic and thermal Energies -608.611694 Eh
Sum of electronic and thermal Enthalpies -608.610750 Eh
Sum of electronic and thermal Free Energies -608.660477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5839 1.8638 3.2014 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2688 -80.6619 -87.1886 -15.0114 8.1814 -0.8996

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