GENERAL INFO

Title: 000228629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H22N4
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: -536.227204416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3545 0.6099 0.0285 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5357 -76.6253 -76.5077 0.4814 2.0028 -1.5266

JOB |

Energies

Energy Value Units
SCF Done: -536.227188474 Eh
Zero-point correction 0.305173 Eh
Thermal correction to Energy 0.321407 Eh
Thermal correction to Enthalpy 0.322351 Eh
Thermal correction to Gibbs Free Energy 0.260495 Eh
Sum of electronic and zero-point Energies -535.922015 Eh
Sum of electronic and thermal Energies -535.905782 Eh
Sum of electronic and thermal Enthalpies -535.904838 Eh
Sum of electronic and thermal Free Energies -535.966693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3519 0.5087 -0.3477 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4356 -75.2090 -78.0788 0.8106 1.8069 0.4313

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