GENERAL INFO

Title: 000122633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -752.647496028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 0.1016 -5.0223 5.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6493 -99.7812 -70.9265 -5.7536 -0.2088 -0.5615

JOB |

Energies

Energy Value Units
SCF Done: -752.647470172 Eh
Zero-point correction 0.281218 Eh
Thermal correction to Energy 0.300786 Eh
Thermal correction to Enthalpy 0.301730 Eh
Thermal correction to Gibbs Free Energy 0.231505 Eh
Sum of electronic and zero-point Energies -752.366252 Eh
Sum of electronic and thermal Energies -752.346684 Eh
Sum of electronic and thermal Enthalpies -752.345740 Eh
Sum of electronic and thermal Free Energies -752.415965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 -5.0226 0.0009 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8213 -72.7680 -100.6232 0.0733 -0.8512 0.0058

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