GENERAL INFO

Title: 000206813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.671125297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5447 0.4576 -0.2268 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8433 -101.8580 -111.1007 -8.3916 0.0750 3.7586

JOB |

Energies

Energy Value Units
SCF Done: -764.671182062 Eh
Zero-point correction 0.264204 Eh
Thermal correction to Energy 0.278185 Eh
Thermal correction to Enthalpy 0.279129 Eh
Thermal correction to Gibbs Free Energy 0.223345 Eh
Sum of electronic and zero-point Energies -764.406978 Eh
Sum of electronic and thermal Energies -764.392997 Eh
Sum of electronic and thermal Enthalpies -764.392053 Eh
Sum of electronic and thermal Free Energies -764.447837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5565 -0.3628 0.3019 1.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6404 -100.6550 -112.5652 7.9046 -2.0110 0.7994

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