GENERAL INFO

Title: 000282359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.513020578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8594 5.9718 0.9082 6.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9823 -90.6921 -97.2824 12.8170 6.9694 -5.2660

JOB |

Energies

Energy Value Units
SCF Done: -650.513006219 Eh
Zero-point correction 0.245369 Eh
Thermal correction to Energy 0.258666 Eh
Thermal correction to Enthalpy 0.259610 Eh
Thermal correction to Gibbs Free Energy 0.205248 Eh
Sum of electronic and zero-point Energies -650.267637 Eh
Sum of electronic and thermal Energies -650.254341 Eh
Sum of electronic and thermal Enthalpies -650.253396 Eh
Sum of electronic and thermal Free Energies -650.307758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7483 5.9717 1.0021 6.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3602 -91.6700 -97.5382 12.4967 7.0159 -5.4698

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