GENERAL INFO

Title: 000147327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78113
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: -747.498425651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5269 1.7313 0.0017 2.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3776 -90.1446 -120.3547 8.0997 0.0084 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -747.498425099 Eh
Zero-point correction 0.253903 Eh
Thermal correction to Energy 0.267960 Eh
Thermal correction to Enthalpy 0.268904 Eh
Thermal correction to Gibbs Free Energy 0.213444 Eh
Sum of electronic and zero-point Energies -747.244522 Eh
Sum of electronic and thermal Energies -747.230465 Eh
Sum of electronic and thermal Enthalpies -747.229521 Eh
Sum of electronic and thermal Free Energies -747.284982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 -1.7071 0.0017 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2808 -90.5019 -120.3549 7.8716 -0.0083 -0.0057

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