GENERAL INFO

Title: 000081518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49912
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: -611.293296870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7342 1.0420 -0.0082 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4772 -69.4725 -96.3063 -5.2416 0.0834 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -611.293289959 Eh
Zero-point correction 0.216936 Eh
Thermal correction to Energy 0.229561 Eh
Thermal correction to Enthalpy 0.230505 Eh
Thermal correction to Gibbs Free Energy 0.178771 Eh
Sum of electronic and zero-point Energies -611.076354 Eh
Sum of electronic and thermal Energies -611.063729 Eh
Sum of electronic and thermal Enthalpies -611.062784 Eh
Sum of electronic and thermal Free Energies -611.114519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7148 1.0913 -0.0010 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5256 -69.7342 -96.3105 5.2932 0.0148 -0.0025

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