GENERAL INFO

Title: 000263863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4
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: -761.040110364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0555 -1.0980 -0.0464 5.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4929 -93.0809 -114.1017 2.4965 0.4340 1.0624

JOB |

Energies

Energy Value Units
SCF Done: -761.040120812 Eh
Zero-point correction 0.275359 Eh
Thermal correction to Energy 0.292061 Eh
Thermal correction to Enthalpy 0.293005 Eh
Thermal correction to Gibbs Free Energy 0.229597 Eh
Sum of electronic and zero-point Energies -760.764762 Eh
Sum of electronic and thermal Energies -760.748060 Eh
Sum of electronic and thermal Enthalpies -760.747115 Eh
Sum of electronic and thermal Free Energies -760.810524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0611 1.0723 -0.0101 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0422 -93.0688 -114.1569 2.9356 -0.0667 0.0227

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