GENERAL INFO

Title: 000285706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179089
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: -764.704899961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8894 -3.9713 0.0581 5.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2250 -93.8025 -117.1584 8.3207 0.7118 -0.7430

JOB |

Energies

Energy Value Units
SCF Done: -764.704894510 Eh
Zero-point correction 0.263175 Eh
Thermal correction to Energy 0.278015 Eh
Thermal correction to Enthalpy 0.278959 Eh
Thermal correction to Gibbs Free Energy 0.221728 Eh
Sum of electronic and zero-point Energies -764.441720 Eh
Sum of electronic and thermal Energies -764.426880 Eh
Sum of electronic and thermal Enthalpies -764.425936 Eh
Sum of electronic and thermal Free Energies -764.483167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8959 3.9633 0.1279 5.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3744 -94.4625 -117.1337 8.6750 -0.6582 0.7403

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