GENERAL INFO

Title: 000253632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155573
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: -840.801821244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6654 -3.1621 -0.0090 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7305 -97.9885 -132.0404 9.1680 0.0289 0.1107

JOB |

Energies

Energy Value Units
SCF Done: -840.801821061 Eh
Zero-point correction 0.274357 Eh
Thermal correction to Energy 0.290196 Eh
Thermal correction to Enthalpy 0.291140 Eh
Thermal correction to Gibbs Free Energy 0.229589 Eh
Sum of electronic and zero-point Energies -840.527464 Eh
Sum of electronic and thermal Energies -840.511626 Eh
Sum of electronic and thermal Enthalpies -840.510681 Eh
Sum of electronic and thermal Free Energies -840.572232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -3.1462 -0.0012 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6234 -98.2092 -132.0406 8.9954 0.0227 0.0067

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