GENERAL INFO

Title: 000026502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -495.857994418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9830 -1.1823 -0.9937 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2999 -67.4574 -69.8701 -1.6710 -5.6676 2.8061

JOB |

Energies

Energy Value Units
SCF Done: -495.857973657 Eh
Zero-point correction 0.256225 Eh
Thermal correction to Energy 0.270531 Eh
Thermal correction to Enthalpy 0.271475 Eh
Thermal correction to Gibbs Free Energy 0.214573 Eh
Sum of electronic and zero-point Energies -495.601749 Eh
Sum of electronic and thermal Energies -495.587443 Eh
Sum of electronic and thermal Enthalpies -495.586499 Eh
Sum of electronic and thermal Free Energies -495.643400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9897 0.9597 1.1985 2.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0182 -68.8283 -68.7210 0.6108 5.6318 3.0780

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