GENERAL INFO

Title: 000213870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128260
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: -425.713486839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 -0.6674 0.3636 0.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0129 -64.2610 -63.5708 -0.0278 -0.1495 1.3459

JOB |

Energies

Energy Value Units
SCF Done: -425.713433790 Eh
Zero-point correction 0.272548 Eh
Thermal correction to Energy 0.286385 Eh
Thermal correction to Enthalpy 0.287329 Eh
Thermal correction to Gibbs Free Energy 0.232620 Eh
Sum of electronic and zero-point Energies -425.440886 Eh
Sum of electronic and thermal Energies -425.427049 Eh
Sum of electronic and thermal Enthalpies -425.426105 Eh
Sum of electronic and thermal Free Energies -425.480814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 -0.6876 0.3176 0.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9575 -64.5089 -63.4303 -0.2563 -0.4910 1.2917

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