GENERAL INFO

Title: 000023263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -757.406289741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0003 -0.0023 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9922 -101.8118 -108.4043 -0.0006 0.0060 -0.6535

JOB |

Energies

Energy Value Units
SCF Done: -757.406294793 Eh
Zero-point correction 0.207413 Eh
Thermal correction to Energy 0.220324 Eh
Thermal correction to Enthalpy 0.221268 Eh
Thermal correction to Gibbs Free Energy 0.167023 Eh
Sum of electronic and zero-point Energies -757.198882 Eh
Sum of electronic and thermal Energies -757.185971 Eh
Sum of electronic and thermal Enthalpies -757.185027 Eh
Sum of electronic and thermal Free Energies -757.239272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0000 0.0023 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9931 -101.7478 -108.4679 0.0000 0.0046 -0.0811

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