GENERAL INFO

Title: 000009189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8219
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: -554.799706807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4345 2.2794 0.0000 2.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2365 -75.5139 -86.8458 4.2152 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.799706023 Eh
Zero-point correction 0.179304 Eh
Thermal correction to Energy 0.188790 Eh
Thermal correction to Enthalpy 0.189735 Eh
Thermal correction to Gibbs Free Energy 0.144383 Eh
Sum of electronic and zero-point Energies -554.620403 Eh
Sum of electronic and thermal Energies -554.610916 Eh
Sum of electronic and thermal Enthalpies -554.609972 Eh
Sum of electronic and thermal Free Energies -554.655323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 -2.2851 0.0000 2.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2101 -75.6213 -86.8458 -4.2027 0.0000 0.0000

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