GENERAL INFO

Title: 000133982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -764.705001146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6300 -1.3922 -0.0006 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1401 -96.8010 -117.3566 -5.7281 -0.0346 0.1054

JOB |

Energies

Energy Value Units
SCF Done: -764.705001624 Eh
Zero-point correction 0.263127 Eh
Thermal correction to Energy 0.277889 Eh
Thermal correction to Enthalpy 0.278834 Eh
Thermal correction to Gibbs Free Energy 0.221862 Eh
Sum of electronic and zero-point Energies -764.441875 Eh
Sum of electronic and thermal Energies -764.427112 Eh
Sum of electronic and thermal Enthalpies -764.426168 Eh
Sum of electronic and thermal Free Energies -764.483139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6291 -1.3946 0.0004 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4335 -96.8041 -117.3571 -5.7817 0.0035 0.0014

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