GENERAL INFO

Title: 000224138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2
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: -840.784861506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7283 0.5933 -1.1357 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1583 -110.8488 -119.7689 6.7085 -6.1472 -10.5936

JOB |

Energies

Energy Value Units
SCF Done: -840.784810030 Eh
Zero-point correction 0.272974 Eh
Thermal correction to Energy 0.288935 Eh
Thermal correction to Enthalpy 0.289879 Eh
Thermal correction to Gibbs Free Energy 0.227972 Eh
Sum of electronic and zero-point Energies -840.511836 Eh
Sum of electronic and thermal Energies -840.495875 Eh
Sum of electronic and thermal Enthalpies -840.494931 Eh
Sum of electronic and thermal Free Energies -840.556838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7138 -1.1391 0.6711 3.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8078 -104.0061 -126.8513 -9.2066 1.9713 -0.7676

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