GENERAL INFO

Title: 000036632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1
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: -747.489841442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2372 1.5788 -0.0282 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6134 -96.8316 -117.3672 -0.5062 0.0409 -0.3804

JOB |

Energies

Energy Value Units
SCF Done: -747.489837274 Eh
Zero-point correction 0.252283 Eh
Thermal correction to Energy 0.266252 Eh
Thermal correction to Enthalpy 0.267197 Eh
Thermal correction to Gibbs Free Energy 0.211712 Eh
Sum of electronic and zero-point Energies -747.237554 Eh
Sum of electronic and thermal Energies -747.223585 Eh
Sum of electronic and thermal Enthalpies -747.222641 Eh
Sum of electronic and thermal Free Energies -747.278126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2436 1.5740 -0.0002 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7938 -96.8335 -117.3743 -0.6730 0.0048 -0.0025

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