GENERAL INFO

Title: 000298618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4
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: -875.224704823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7149 0.9520 0.4339 7.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6012 -118.5280 -112.8762 7.4663 5.5561 13.3177

JOB |

Energies

Energy Value Units
SCF Done: -875.224693020 Eh
Zero-point correction 0.291873 Eh
Thermal correction to Energy 0.309283 Eh
Thermal correction to Enthalpy 0.310227 Eh
Thermal correction to Gibbs Free Energy 0.247331 Eh
Sum of electronic and zero-point Energies -874.932820 Eh
Sum of electronic and thermal Energies -874.915410 Eh
Sum of electronic and thermal Enthalpies -874.914466 Eh
Sum of electronic and thermal Free Energies -874.977362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6922 -1.1963 -0.1265 7.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0059 -101.8667 -129.4666 -7.9268 0.0735 0.8482

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