GENERAL INFO

Title: 000247357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8N2
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: -722.996143649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 6.8813 0.0003 6.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0632 -110.9209 -107.2756 0.0050 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -722.996143648 Eh
Zero-point correction 0.187021 Eh
Thermal correction to Energy 0.200564 Eh
Thermal correction to Enthalpy 0.201509 Eh
Thermal correction to Gibbs Free Energy 0.146630 Eh
Sum of electronic and zero-point Energies -722.809123 Eh
Sum of electronic and thermal Energies -722.795579 Eh
Sum of electronic and thermal Enthalpies -722.794635 Eh
Sum of electronic and thermal Free Energies -722.849513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -6.8813 0.0003 6.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0632 -111.4242 -107.2756 0.0072 -0.0001 0.0001

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