GENERAL INFO

Title: 000143273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 8 N 4
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: -908.493842030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4909 0.0000 -0.0001 9.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9728 -117.0891 -127.8690 0.0000 0.0023 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -908.493842030 Eh
Zero-point correction 0.209725 Eh
Thermal correction to Energy 0.225595 Eh
Thermal correction to Enthalpy 0.226539 Eh
Thermal correction to Gibbs Free Energy 0.166029 Eh
Sum of electronic and zero-point Energies -908.284117 Eh
Sum of electronic and thermal Energies -908.268247 Eh
Sum of electronic and thermal Enthalpies -908.267303 Eh
Sum of electronic and thermal Free Energies -908.327814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4909 0.0000 -0.0001 9.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9507 -117.0891 -127.8690 0.0002 0.0019 0.0018

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