GENERAL INFO

Title: 000160447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102119
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: -554.797638844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2226 -2.2672 0.0001 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9666 -73.3616 -86.8080 9.1718 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -554.797638532 Eh
Zero-point correction 0.179507 Eh
Thermal correction to Energy 0.189019 Eh
Thermal correction to Enthalpy 0.189964 Eh
Thermal correction to Gibbs Free Energy 0.144527 Eh
Sum of electronic and zero-point Energies -554.618132 Eh
Sum of electronic and thermal Energies -554.608619 Eh
Sum of electronic and thermal Enthalpies -554.607675 Eh
Sum of electronic and thermal Free Energies -554.653112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2031 2.2862 0.0001 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8348 -73.5227 -86.8080 9.1906 0.0004 0.0003

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