GENERAL INFO

Title: 000152502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6
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: -987.045752608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7479 0.4525 0.0166 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0467 -110.5224 -142.6432 -0.1318 0.1914 0.2539

JOB |

Energies

Energy Value Units
SCF Done: -987.045742577 Eh
Zero-point correction 0.347924 Eh
Thermal correction to Energy 0.366884 Eh
Thermal correction to Enthalpy 0.367828 Eh
Thermal correction to Gibbs Free Energy 0.299660 Eh
Sum of electronic and zero-point Energies -986.697819 Eh
Sum of electronic and thermal Energies -986.678859 Eh
Sum of electronic and thermal Enthalpies -986.677914 Eh
Sum of electronic and thermal Free Energies -986.746083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7543 0.4122 -0.0017 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0768 -110.5649 -142.6466 -0.3297 0.0588 0.0592

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