GENERAL INFO

Title: 000173777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107507
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: -764.685798816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9856 0.0368 -0.1082 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0686 -95.7795 -117.3982 5.6473 0.2799 0.3850

JOB |

Energies

Energy Value Units
SCF Done: -764.685789338 Eh
Zero-point correction 0.264220 Eh
Thermal correction to Energy 0.278404 Eh
Thermal correction to Enthalpy 0.279348 Eh
Thermal correction to Gibbs Free Energy 0.222067 Eh
Sum of electronic and zero-point Energies -764.421569 Eh
Sum of electronic and thermal Energies -764.407386 Eh
Sum of electronic and thermal Enthalpies -764.406442 Eh
Sum of electronic and thermal Free Energies -764.463723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9864 0.0055 0.0982 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0887 -95.8832 -117.3993 -5.5802 0.1854 0.3153

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