GENERAL INFO

Title: 000080723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -875.247994656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5565 -0.8767 0.0558 5.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1314 -99.7627 -132.6043 -0.3168 0.8497 0.8151

JOB |

Energies

Energy Value Units
SCF Done: -875.247927501 Eh
Zero-point correction 0.293549 Eh
Thermal correction to Energy 0.310829 Eh
Thermal correction to Enthalpy 0.311773 Eh
Thermal correction to Gibbs Free Energy 0.249513 Eh
Sum of electronic and zero-point Energies -874.954379 Eh
Sum of electronic and thermal Energies -874.937099 Eh
Sum of electronic and thermal Enthalpies -874.936155 Eh
Sum of electronic and thermal Free Energies -874.998415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5911 -0.6189 -0.0419 5.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6454 -99.6949 -132.6323 0.8549 -0.2891 0.2789

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