GENERAL INFO

Title: 000011352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7288
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: -610.084870124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -4.3062 0.0013 4.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4107 -74.2696 -94.2800 -5.0043 0.0031 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -610.084862266 Eh
Zero-point correction 0.194966 Eh
Thermal correction to Energy 0.206186 Eh
Thermal correction to Enthalpy 0.207130 Eh
Thermal correction to Gibbs Free Energy 0.158223 Eh
Sum of electronic and zero-point Energies -609.889896 Eh
Sum of electronic and thermal Energies -609.878677 Eh
Sum of electronic and thermal Enthalpies -609.877732 Eh
Sum of electronic and thermal Free Energies -609.926639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 4.2794 0.0013 4.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2590 -74.9629 -94.2801 -4.6079 -0.0031 0.0046

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