GENERAL INFO

Title: 000248151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.956518102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 1.9404 0.0000 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7181 -109.2898 -125.0057 9.0607 -0.0008 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -841.956517903 Eh
Zero-point correction 0.294396 Eh
Thermal correction to Energy 0.310877 Eh
Thermal correction to Enthalpy 0.311821 Eh
Thermal correction to Gibbs Free Energy 0.248142 Eh
Sum of electronic and zero-point Energies -841.662122 Eh
Sum of electronic and thermal Energies -841.645641 Eh
Sum of electronic and thermal Enthalpies -841.644697 Eh
Sum of electronic and thermal Free Energies -841.708376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 1.9397 0.0000 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6460 -109.4034 -125.0058 8.9562 -0.0008 -0.0023

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