GENERAL INFO

Title: 000183269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -878.846730655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3817 -0.6325 0.7890 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9251 -118.0694 -130.3289 -8.4266 -3.0308 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -878.846786207 Eh
Zero-point correction 0.360911 Eh
Thermal correction to Energy 0.381304 Eh
Thermal correction to Enthalpy 0.382248 Eh
Thermal correction to Gibbs Free Energy 0.310441 Eh
Sum of electronic and zero-point Energies -878.485875 Eh
Sum of electronic and thermal Energies -878.465482 Eh
Sum of electronic and thermal Enthalpies -878.464538 Eh
Sum of electronic and thermal Free Energies -878.536345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -0.3605 0.9657 1.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1768 -115.9781 -132.4073 -8.8167 -0.9920 1.1012

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