GENERAL INFO

Title: 000259941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159880
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: -840.794540932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8589 3.5609 -1.9892 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4636 -99.0950 -129.3616 -3.7940 -9.8515 -6.4399

JOB |

Energies

Energy Value Units
SCF Done: -840.794522651 Eh
Zero-point correction 0.273831 Eh
Thermal correction to Energy 0.290186 Eh
Thermal correction to Enthalpy 0.291130 Eh
Thermal correction to Gibbs Free Energy 0.229555 Eh
Sum of electronic and zero-point Energies -840.520691 Eh
Sum of electronic and thermal Energies -840.504337 Eh
Sum of electronic and thermal Enthalpies -840.503392 Eh
Sum of electronic and thermal Free Energies -840.564967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6323 -3.9220 -1.5819 4.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5294 -97.6833 -130.8229 -2.2746 10.0021 2.0358

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