GENERAL INFO

Title: 000277858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N4
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: -535.052912277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7551 -0.0011 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7683 -75.4500 -76.5474 0.0008 -0.8731 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -535.052912944 Eh
Zero-point correction 0.286982 Eh
Thermal correction to Energy 0.301123 Eh
Thermal correction to Enthalpy 0.302067 Eh
Thermal correction to Gibbs Free Energy 0.245897 Eh
Sum of electronic and zero-point Energies -534.765931 Eh
Sum of electronic and thermal Energies -534.751790 Eh
Sum of electronic and thermal Enthalpies -534.750846 Eh
Sum of electronic and thermal Free Energies -534.807016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7551 0.0000 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7632 -75.3899 -76.5525 0.0001 0.8591 -0.0001

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