GENERAL INFO

Title: 000017851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 8
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: -750.232624624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1893 4.8999 0.0844 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3596 -91.2746 -95.1854 -8.9826 -0.7362 0.1546

JOB |

Energies

Energy Value Units
SCF Done: -750.232644753 Eh
Zero-point correction 0.237406 Eh
Thermal correction to Energy 0.253354 Eh
Thermal correction to Enthalpy 0.254298 Eh
Thermal correction to Gibbs Free Energy 0.192420 Eh
Sum of electronic and zero-point Energies -749.995239 Eh
Sum of electronic and thermal Energies -749.979291 Eh
Sum of electronic and thermal Enthalpies -749.978346 Eh
Sum of electronic and thermal Free Energies -750.040225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7635 -3.3894 0.0063 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8546 -83.9669 -95.1622 -6.9169 0.6102 -0.5603

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