GENERAL INFO

Title: 000144523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77145
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: -608.791889549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 -7.5265 -0.9812 7.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7230 -96.2352 -85.0312 4.4654 10.2207 -1.8993

JOB |

Energies

Energy Value Units
SCF Done: -608.791905669 Eh
Zero-point correction 0.170266 Eh
Thermal correction to Energy 0.181489 Eh
Thermal correction to Enthalpy 0.182433 Eh
Thermal correction to Gibbs Free Energy 0.132738 Eh
Sum of electronic and zero-point Energies -608.621639 Eh
Sum of electronic and thermal Energies -608.610417 Eh
Sum of electronic and thermal Enthalpies -608.609472 Eh
Sum of electronic and thermal Free Energies -608.659168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 -7.5672 0.9815 7.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8481 -97.1292 -85.8087 -4.5680 10.3823 2.2996

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