GENERAL INFO

Title: 000011384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7259
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: -610.088009990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3972 -2.5586 -0.0014 4.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1344 -78.1872 -94.3047 -1.8842 -0.0077 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -610.088008726 Eh
Zero-point correction 0.195216 Eh
Thermal correction to Energy 0.206287 Eh
Thermal correction to Enthalpy 0.207231 Eh
Thermal correction to Gibbs Free Energy 0.158782 Eh
Sum of electronic and zero-point Energies -609.892793 Eh
Sum of electronic and thermal Energies -609.881722 Eh
Sum of electronic and thermal Enthalpies -609.880778 Eh
Sum of electronic and thermal Free Energies -609.929227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4262 -2.5196 0.0014 4.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5716 -78.3734 -94.3047 1.3342 -0.0076 -0.0017

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