GENERAL INFO

Title: 000254712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.947871397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7271 2.0209 0.9444 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0404 -108.6925 -112.2956 -10.4261 4.0331 -8.3634

JOB |

Energies

Energy Value Units
SCF Done: -803.947864178 Eh
Zero-point correction 0.290405 Eh
Thermal correction to Energy 0.307087 Eh
Thermal correction to Enthalpy 0.308031 Eh
Thermal correction to Gibbs Free Energy 0.245586 Eh
Sum of electronic and zero-point Energies -803.657460 Eh
Sum of electronic and thermal Energies -803.640777 Eh
Sum of electronic and thermal Enthalpies -803.639833 Eh
Sum of electronic and thermal Free Energies -803.702278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8011 1.1188 1.7796 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8802 -102.4526 -119.3138 -10.7631 -1.5517 -2.1667

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