GENERAL INFO

Title: 000022231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -840.816687921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 -4.3992 0.0003 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5354 -110.4317 -122.6897 6.7920 -0.0019 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -840.816684810 Eh
Zero-point correction 0.274376 Eh
Thermal correction to Energy 0.289594 Eh
Thermal correction to Enthalpy 0.290538 Eh
Thermal correction to Gibbs Free Energy 0.231810 Eh
Sum of electronic and zero-point Energies -840.542308 Eh
Sum of electronic and thermal Energies -840.527091 Eh
Sum of electronic and thermal Enthalpies -840.526147 Eh
Sum of electronic and thermal Free Energies -840.584875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 -4.4035 0.0006 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4986 -110.9332 -122.6896 -6.8609 0.0004 0.0021

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