GENERAL INFO

Title: 000278540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2
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: -425.712939958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0214 -1.2763 1.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4738 -66.8242 -63.7654 -2.2067 0.0271 0.0317

JOB |

Energies

Energy Value Units
SCF Done: -425.712855218 Eh
Zero-point correction 0.272139 Eh
Thermal correction to Energy 0.284648 Eh
Thermal correction to Enthalpy 0.285592 Eh
Thermal correction to Gibbs Free Energy 0.233844 Eh
Sum of electronic and zero-point Energies -425.440717 Eh
Sum of electronic and thermal Energies -425.428208 Eh
Sum of electronic and thermal Enthalpies -425.427263 Eh
Sum of electronic and thermal Free Energies -425.479012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0110 -1.2766 1.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6525 -67.6476 -63.8605 -1.5033 0.0068 0.0234

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