GENERAL INFO

Title: 000249614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N8
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: -752.651313678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 4.8787 -0.0755 4.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4824 -62.7934 -95.7599 0.6735 1.4529 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -752.651341004 Eh
Zero-point correction 0.279971 Eh
Thermal correction to Energy 0.299008 Eh
Thermal correction to Enthalpy 0.299952 Eh
Thermal correction to Gibbs Free Energy 0.231859 Eh
Sum of electronic and zero-point Energies -752.371370 Eh
Sum of electronic and thermal Energies -752.352333 Eh
Sum of electronic and thermal Enthalpies -752.351389 Eh
Sum of electronic and thermal Free Energies -752.419482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0753 2.7835 0.2815 4.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1281 -76.8145 -95.0678 13.2081 2.6953 -0.7340

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