GENERAL INFO

Title: 000111567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88424
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: -495.820536364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9211 1.2524 0.1390 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1555 -67.4691 -71.6799 4.6555 -7.9339 -0.7315

JOB |

Energies

Energy Value Units
SCF Done: -495.820485489 Eh
Zero-point correction 0.259525 Eh
Thermal correction to Energy 0.272866 Eh
Thermal correction to Enthalpy 0.273810 Eh
Thermal correction to Gibbs Free Energy 0.217711 Eh
Sum of electronic and zero-point Energies -495.560961 Eh
Sum of electronic and thermal Energies -495.547620 Eh
Sum of electronic and thermal Enthalpies -495.546676 Eh
Sum of electronic and thermal Free Energies -495.602775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9257 -1.2567 -0.0015 1.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0409 -67.5469 -71.7816 3.9475 8.2372 1.0693

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