GENERAL INFO

Title: 000012855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10483
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: -610.086430199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 3.1626 0.1283 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7880 -75.1687 -94.1996 -0.6580 0.0141 0.5534

JOB |

Energies

Energy Value Units
SCF Done: -610.086429133 Eh
Zero-point correction 0.195591 Eh
Thermal correction to Energy 0.206513 Eh
Thermal correction to Enthalpy 0.207457 Eh
Thermal correction to Gibbs Free Energy 0.157705 Eh
Sum of electronic and zero-point Energies -609.890838 Eh
Sum of electronic and thermal Energies -609.879916 Eh
Sum of electronic and thermal Enthalpies -609.878972 Eh
Sum of electronic and thermal Free Energies -609.928724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 3.1641 -0.0198 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8010 -75.3109 -94.2145 0.7043 -0.0019 0.0173

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