GENERAL INFO

Title: 000141022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73683
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: -425.699458359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3738 -0.0001 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5193 -63.7956 -64.2429 0.0001 -1.2411 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -425.699453402 Eh
Zero-point correction 0.271839 Eh
Thermal correction to Energy 0.285791 Eh
Thermal correction to Enthalpy 0.286735 Eh
Thermal correction to Gibbs Free Energy 0.231141 Eh
Sum of electronic and zero-point Energies -425.427615 Eh
Sum of electronic and thermal Energies -425.413663 Eh
Sum of electronic and thermal Enthalpies -425.412718 Eh
Sum of electronic and thermal Free Energies -425.468312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3741 0.0000 1.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3629 -63.9377 -64.3990 0.0000 1.3099 0.0000

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