GENERAL INFO

Title: 000101252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2
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: -610.071742158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 -0.0935 0.0014 0.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1578 -85.3984 -91.2368 -0.9334 -0.1478 0.1848

JOB |

Energies

Energy Value Units
SCF Done: -610.071731332 Eh
Zero-point correction 0.193677 Eh
Thermal correction to Energy 0.204862 Eh
Thermal correction to Enthalpy 0.205806 Eh
Thermal correction to Gibbs Free Energy 0.156614 Eh
Sum of electronic and zero-point Energies -609.878054 Eh
Sum of electronic and thermal Energies -609.866870 Eh
Sum of electronic and thermal Enthalpies -609.865926 Eh
Sum of electronic and thermal Free Energies -609.915118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8438 -0.0801 0.0011 0.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3032 -85.3604 -91.2429 -1.3402 -0.0021 -0.0059

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