GENERAL INFO

Title: 000201136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119710
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: -610.065483311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 2.5932 0.0805 3.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1321 -75.9462 -94.2579 -1.6857 0.0946 0.4787

JOB |

Energies

Energy Value Units
SCF Done: -610.065482488 Eh
Zero-point correction 0.194835 Eh
Thermal correction to Energy 0.205720 Eh
Thermal correction to Enthalpy 0.206664 Eh
Thermal correction to Gibbs Free Energy 0.157209 Eh
Sum of electronic and zero-point Energies -609.870647 Eh
Sum of electronic and thermal Energies -609.859763 Eh
Sum of electronic and thermal Enthalpies -609.858819 Eh
Sum of electronic and thermal Free Energies -609.908274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1726 2.5925 0.0107 3.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1634 -76.0673 -94.2704 -1.5993 -0.0079 -0.0143

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