GENERAL INFO

Title: 000202794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2
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: -425.720293526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8595 0.3720 1.4970 1.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7341 -64.8055 -69.8817 2.1621 5.2286 1.6973

JOB |

Energies

Energy Value Units
SCF Done: -425.720257533 Eh
Zero-point correction 0.273909 Eh
Thermal correction to Energy 0.287670 Eh
Thermal correction to Enthalpy 0.288614 Eh
Thermal correction to Gibbs Free Energy 0.233291 Eh
Sum of electronic and zero-point Energies -425.446349 Eh
Sum of electronic and thermal Energies -425.432588 Eh
Sum of electronic and thermal Enthalpies -425.431644 Eh
Sum of electronic and thermal Free Energies -425.486967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0004 -0.5703 1.3388 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7994 -64.4354 -69.1483 2.7737 -5.1115 -1.2354

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