GENERAL INFO

Title: 000133887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -802.767181170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7031 2.6941 0.4043 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7717 -115.8253 -110.1553 1.0720 2.8925 -3.0123

JOB |

Energies

Energy Value Units
SCF Done: -802.767191308 Eh
Zero-point correction 0.269825 Eh
Thermal correction to Energy 0.284688 Eh
Thermal correction to Enthalpy 0.285632 Eh
Thermal correction to Gibbs Free Energy 0.225559 Eh
Sum of electronic and zero-point Energies -802.497366 Eh
Sum of electronic and thermal Energies -802.482503 Eh
Sum of electronic and thermal Enthalpies -802.481559 Eh
Sum of electronic and thermal Free Energies -802.541632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8519 2.3119 -1.1175 3.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5876 -116.4415 -109.5823 2.7421 1.6789 1.8158

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