GENERAL INFO

Title: 000079577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51244
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: -425.720706505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 1.0309 -0.5619 1.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1620 -65.4601 -64.5609 3.7382 -0.0930 -0.7196

JOB |

Energies

Energy Value Units
SCF Done: -425.720675647 Eh
Zero-point correction 0.273742 Eh
Thermal correction to Energy 0.287481 Eh
Thermal correction to Enthalpy 0.288425 Eh
Thermal correction to Gibbs Free Energy 0.232403 Eh
Sum of electronic and zero-point Energies -425.446934 Eh
Sum of electronic and thermal Energies -425.433195 Eh
Sum of electronic and thermal Enthalpies -425.432251 Eh
Sum of electronic and thermal Free Energies -425.488272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4413 0.9348 0.7641 1.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4398 -66.5286 -64.2258 -3.1105 -1.0578 0.4354

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