GENERAL INFO

Title: 000095838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -801.601202163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 -0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3050 -88.8916 -125.3691 8.1938 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -801.601200995 Eh
Zero-point correction 0.248825 Eh
Thermal correction to Energy 0.262573 Eh
Thermal correction to Enthalpy 0.263517 Eh
Thermal correction to Gibbs Free Energy 0.208832 Eh
Sum of electronic and zero-point Energies -801.352376 Eh
Sum of electronic and thermal Energies -801.338628 Eh
Sum of electronic and thermal Enthalpies -801.337684 Eh
Sum of electronic and thermal Free Energies -801.392369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.0005 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2714 -88.9253 -125.3690 -8.2294 -0.0004 0.0003

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