GENERAL INFO

Title: 000202796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.526890746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2734 -0.1545 1.3371 1.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9640 -62.8165 -65.2365 -1.0795 4.4395 -2.9017

JOB |

Energies

Energy Value Units
SCF Done: -424.526897671 Eh
Zero-point correction 0.255464 Eh
Thermal correction to Energy 0.266704 Eh
Thermal correction to Enthalpy 0.267648 Eh
Thermal correction to Gibbs Free Energy 0.219351 Eh
Sum of electronic and zero-point Energies -424.271434 Eh
Sum of electronic and thermal Energies -424.260194 Eh
Sum of electronic and thermal Enthalpies -424.259249 Eh
Sum of electronic and thermal Free Energies -424.307547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 -0.0151 1.3653 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6617 -63.4507 -64.7229 -0.7179 4.4823 -3.0123

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