GENERAL INFO

Title: 000023533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -630.906628511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 -2.7873 0.0001 3.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6765 -85.8351 -97.8847 -9.0538 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -630.906628284 Eh
Zero-point correction 0.191453 Eh
Thermal correction to Energy 0.201851 Eh
Thermal correction to Enthalpy 0.202795 Eh
Thermal correction to Gibbs Free Energy 0.155465 Eh
Sum of electronic and zero-point Energies -630.715175 Eh
Sum of electronic and thermal Energies -630.704778 Eh
Sum of electronic and thermal Enthalpies -630.703833 Eh
Sum of electronic and thermal Free Energies -630.751163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0806 2.7994 0.0001 3.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5020 -86.0806 -97.8846 -9.0141 0.0001 0.0000

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