GENERAL INFO

Title: 000146098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.166558303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8027 -0.8135 0.0003 1.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3030 -54.2973 -84.6593 1.1186 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -555.166558265 Eh
Zero-point correction 0.192426 Eh
Thermal correction to Energy 0.202038 Eh
Thermal correction to Enthalpy 0.202982 Eh
Thermal correction to Gibbs Free Energy 0.157475 Eh
Sum of electronic and zero-point Energies -554.974132 Eh
Sum of electronic and thermal Energies -554.964521 Eh
Sum of electronic and thermal Enthalpies -554.963576 Eh
Sum of electronic and thermal Free Energies -555.009083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7418 -0.7828 0.0000 1.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3466 -54.3088 -84.6593 1.0771 0.0003 0.0004

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