GENERAL INFO

Title: 000007019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3163
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: -610.089258117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5482 -0.0007 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3632 -72.0989 -94.2642 0.0001 -0.0001 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -610.089258116 Eh
Zero-point correction 0.195379 Eh
Thermal correction to Energy 0.206482 Eh
Thermal correction to Enthalpy 0.207426 Eh
Thermal correction to Gibbs Free Energy 0.158748 Eh
Sum of electronic and zero-point Energies -609.893880 Eh
Sum of electronic and thermal Energies -609.882776 Eh
Sum of electronic and thermal Enthalpies -609.881832 Eh
Sum of electronic and thermal Free Energies -609.930510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.5482 0.0007 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3632 -72.6573 -94.2642 -0.0001 -0.0001 -0.0033

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