GENERAL INFO

Title: 000080258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50764
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: -801.542501477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7266 -2.1985 -0.0001 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0961 -102.7311 -113.2871 12.9345 0.0001 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -801.542502181 Eh
Zero-point correction 0.245901 Eh
Thermal correction to Energy 0.259480 Eh
Thermal correction to Enthalpy 0.260424 Eh
Thermal correction to Gibbs Free Energy 0.205135 Eh
Sum of electronic and zero-point Energies -801.296601 Eh
Sum of electronic and thermal Energies -801.283022 Eh
Sum of electronic and thermal Enthalpies -801.282078 Eh
Sum of electronic and thermal Free Energies -801.337367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7065 -2.2321 0.0001 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0318 -102.9918 -113.2872 -13.0629 0.0002 -0.0024

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