GENERAL INFO

Title: 000073903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -765.831794012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7879 -0.8011 0.0011 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8772 -104.2868 -114.5384 -12.5631 0.0107 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -765.831794884 Eh
Zero-point correction 0.280918 Eh
Thermal correction to Energy 0.297181 Eh
Thermal correction to Enthalpy 0.298125 Eh
Thermal correction to Gibbs Free Energy 0.234408 Eh
Sum of electronic and zero-point Energies -765.550877 Eh
Sum of electronic and thermal Energies -765.534614 Eh
Sum of electronic and thermal Enthalpies -765.533670 Eh
Sum of electronic and thermal Free Energies -765.597387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7847 0.8238 0.0003 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1336 -104.4205 -114.5384 12.7180 0.0052 -0.0007

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