GENERAL INFO

Title: 000177894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5
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: -894.926163293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2597 -2.0285 -0.3323 4.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6336 -112.7642 -130.3081 3.1771 0.3665 2.0591

JOB |

Energies

Energy Value Units
SCF Done: -894.926157657 Eh
Zero-point correction 0.349603 Eh
Thermal correction to Energy 0.370174 Eh
Thermal correction to Enthalpy 0.371119 Eh
Thermal correction to Gibbs Free Energy 0.300930 Eh
Sum of electronic and zero-point Energies -894.576554 Eh
Sum of electronic and thermal Energies -894.555983 Eh
Sum of electronic and thermal Enthalpies -894.555039 Eh
Sum of electronic and thermal Free Energies -894.625228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2376 2.0890 0.2253 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5128 -112.7030 -130.4890 -3.3777 -0.2433 1.0404

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