GENERAL INFO

Title: 000010679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -611.293889167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3200 -0.0047 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6327 -74.5268 -96.3127 0.0002 -0.0065 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -611.293889171 Eh
Zero-point correction 0.216907 Eh
Thermal correction to Energy 0.229438 Eh
Thermal correction to Enthalpy 0.230382 Eh
Thermal correction to Gibbs Free Energy 0.179250 Eh
Sum of electronic and zero-point Energies -611.076982 Eh
Sum of electronic and thermal Energies -611.064451 Eh
Sum of electronic and thermal Enthalpies -611.063507 Eh
Sum of electronic and thermal Free Energies -611.114639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3200 0.0047 1.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6326 -74.5796 -96.3127 -0.0002 -0.0065 0.0028

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