GENERAL INFO

Title: 000291341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.247432598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9844 1.6373 0.7297 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2508 -85.0509 -78.6013 -4.2397 -5.6899 11.0907

JOB |

Energies

Energy Value Units
SCF Done: -611.247412532 Eh
Zero-point correction 0.215683 Eh
Thermal correction to Energy 0.228487 Eh
Thermal correction to Enthalpy 0.229431 Eh
Thermal correction to Gibbs Free Energy 0.175276 Eh
Sum of electronic and zero-point Energies -611.031729 Eh
Sum of electronic and thermal Energies -611.018925 Eh
Sum of electronic and thermal Enthalpies -611.017981 Eh
Sum of electronic and thermal Free Energies -611.072136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0606 1.4102 0.7820 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8303 -70.9100 -93.4251 8.1301 0.1452 -0.0405

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