GENERAL INFO

Title: 000294851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2
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: -916.949604019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5529 0.1416 0.0004 0.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6381 -119.7993 -139.8420 0.3775 0.0760 0.1832

JOB |

Energies

Energy Value Units
SCF Done: -916.949600530 Eh
Zero-point correction 0.286776 Eh
Thermal correction to Energy 0.303386 Eh
Thermal correction to Enthalpy 0.304330 Eh
Thermal correction to Gibbs Free Energy 0.242642 Eh
Sum of electronic and zero-point Energies -916.662824 Eh
Sum of electronic and thermal Energies -916.646215 Eh
Sum of electronic and thermal Enthalpies -916.645271 Eh
Sum of electronic and thermal Free Energies -916.706959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 0.1337 0.0000 0.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7244 -119.7859 -139.8437 0.7101 0.0004 -0.0032

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