GENERAL INFO

Title: 000188025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118120
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: -611.269936541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1728 -0.2007 0.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3182 -69.8342 -95.6521 0.0014 0.0027 -1.0463

JOB |

Energies

Energy Value Units
SCF Done: -611.269934589 Eh
Zero-point correction 0.217575 Eh
Thermal correction to Energy 0.229297 Eh
Thermal correction to Enthalpy 0.230241 Eh
Thermal correction to Gibbs Free Energy 0.180257 Eh
Sum of electronic and zero-point Energies -611.052359 Eh
Sum of electronic and thermal Energies -611.040637 Eh
Sum of electronic and thermal Enthalpies -611.039693 Eh
Sum of electronic and thermal Free Energies -611.089678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1713 0.2020 0.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3182 -69.8347 -95.6676 -0.0023 -0.0025 -0.8585

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