GENERAL INFO

Title: 000018021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15780
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: -554.761301565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1699 0.0002 -0.0002 5.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8892 -77.0120 -76.9522 -0.0016 0.0007 0.4827

JOB |

Energies

Energy Value Units
SCF Done: -554.761268304 Eh
Zero-point correction 0.176187 Eh
Thermal correction to Energy 0.186444 Eh
Thermal correction to Enthalpy 0.187389 Eh
Thermal correction to Gibbs Free Energy 0.139474 Eh
Sum of electronic and zero-point Energies -554.585081 Eh
Sum of electronic and thermal Energies -554.574824 Eh
Sum of electronic and thermal Enthalpies -554.573880 Eh
Sum of electronic and thermal Free Energies -554.621795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1699 0.0001 -0.0002 5.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5110 -76.4998 -77.4659 -0.0006 0.0011 0.0234

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