GENERAL INFO

Title: 000149352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 12 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: -1139.28870085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5655 0.0000 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4178 -159.7229 -165.4736 -0.0002 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1139.28870085 Eh
Zero-point correction 0.293667 Eh
Thermal correction to Energy 0.311836 Eh
Thermal correction to Enthalpy 0.312780 Eh
Thermal correction to Gibbs Free Energy 0.247763 Eh
Sum of electronic and zero-point Energies -1138.995034 Eh
Sum of electronic and thermal Energies -1138.976865 Eh
Sum of electronic and thermal Enthalpies -1138.975921 Eh
Sum of electronic and thermal Free Energies -1139.040938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5655 0.0000 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4179 -159.7836 -165.4736 0.0000 -0.0003 -0.0002

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