GENERAL INFO

Title: 000077628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58631
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: -425.737234463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0025 -1.8277 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2417 -66.3505 -65.0261 -1.7387 0.0031 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -425.737229811 Eh
Zero-point correction 0.273475 Eh
Thermal correction to Energy 0.287283 Eh
Thermal correction to Enthalpy 0.288227 Eh
Thermal correction to Gibbs Free Energy 0.232238 Eh
Sum of electronic and zero-point Energies -425.463755 Eh
Sum of electronic and thermal Energies -425.449947 Eh
Sum of electronic and thermal Enthalpies -425.449003 Eh
Sum of electronic and thermal Free Energies -425.504992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -1.8277 -0.0124 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1806 -64.9866 -66.4117 -0.0105 1.6637 0.0089

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