GENERAL INFO

Title: 000258147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161230
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: -761.076675837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7491 -1.0001 2.4373 4.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1392 -97.5603 -102.5856 2.8120 3.0385 0.3088

JOB |

Energies

Energy Value Units
SCF Done: -761.076681917 Eh
Zero-point correction 0.278594 Eh
Thermal correction to Energy 0.293766 Eh
Thermal correction to Enthalpy 0.294710 Eh
Thermal correction to Gibbs Free Energy 0.235136 Eh
Sum of electronic and zero-point Energies -760.798088 Eh
Sum of electronic and thermal Energies -760.782916 Eh
Sum of electronic and thermal Enthalpies -760.781972 Eh
Sum of electronic and thermal Free Energies -760.841546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9144 -0.6470 -2.2919 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3135 -97.5626 -102.3570 -3.4799 1.4050 0.2221

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