GENERAL INFO

Title: 000279245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4
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: -833.585004535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4841 1.0536 -0.0850 1.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1553 -116.3114 -119.2593 7.9825 -0.7382 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -833.585032313 Eh
Zero-point correction 0.221413 Eh
Thermal correction to Energy 0.235506 Eh
Thermal correction to Enthalpy 0.236450 Eh
Thermal correction to Gibbs Free Energy 0.178988 Eh
Sum of electronic and zero-point Energies -833.363619 Eh
Sum of electronic and thermal Energies -833.349526 Eh
Sum of electronic and thermal Enthalpies -833.348582 Eh
Sum of electronic and thermal Free Energies -833.406044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 -1.0578 0.0096 1.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1456 -116.3214 -119.2855 -7.9735 0.0131 -0.0577

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