GENERAL INFO

Title: 000083175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -554.712470861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3718 -2.0265 0.0393 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6252 -72.9508 -86.9536 -4.1739 -0.0332 -0.2157

JOB |

Energies

Energy Value Units
SCF Done: -554.712470774 Eh
Zero-point correction 0.176001 Eh
Thermal correction to Energy 0.187187 Eh
Thermal correction to Enthalpy 0.188131 Eh
Thermal correction to Gibbs Free Energy 0.136633 Eh
Sum of electronic and zero-point Energies -554.536470 Eh
Sum of electronic and thermal Energies -554.525284 Eh
Sum of electronic and thermal Enthalpies -554.524340 Eh
Sum of electronic and thermal Free Energies -554.575838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 2.0275 0.0018 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6413 -72.9587 -86.9570 -4.1888 -0.0013 -0.0024

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