GENERAL INFO

Title: 000076860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48477
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: -747.472620597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 -2.5776 -0.0002 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8721 -98.8680 -117.3811 4.4238 0.0012 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -747.472620624 Eh
Zero-point correction 0.253159 Eh
Thermal correction to Energy 0.265984 Eh
Thermal correction to Enthalpy 0.266928 Eh
Thermal correction to Gibbs Free Energy 0.214275 Eh
Sum of electronic and zero-point Energies -747.219461 Eh
Sum of electronic and thermal Energies -747.206637 Eh
Sum of electronic and thermal Enthalpies -747.205692 Eh
Sum of electronic and thermal Free Energies -747.258346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7560 -2.5756 -0.0002 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8908 -99.1775 -117.3811 4.4854 0.0012 0.0026

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