GENERAL INFO

Title: 000075422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49083
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: -747.493698784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 -1.9663 -0.0083 2.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9444 -86.8554 -120.3707 4.6812 0.0095 0.0770

JOB |

Energies

Energy Value Units
SCF Done: -747.493680658 Eh
Zero-point correction 0.253710 Eh
Thermal correction to Energy 0.267802 Eh
Thermal correction to Enthalpy 0.268747 Eh
Thermal correction to Gibbs Free Energy 0.213081 Eh
Sum of electronic and zero-point Energies -747.239970 Eh
Sum of electronic and thermal Energies -747.225878 Eh
Sum of electronic and thermal Enthalpies -747.224934 Eh
Sum of electronic and thermal Free Energies -747.280599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9498 1.9559 0.0049 2.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8878 -87.0972 -120.3703 -4.6662 -0.0122 0.0109

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