GENERAL INFO

Title: 000143724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -582.705711909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4548 -0.0002 1.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1201 -90.1893 -90.7392 -0.0002 -1.0103 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -582.705707783 Eh
Zero-point correction 0.383489 Eh
Thermal correction to Energy 0.403075 Eh
Thermal correction to Enthalpy 0.404020 Eh
Thermal correction to Gibbs Free Energy 0.333997 Eh
Sum of electronic and zero-point Energies -582.322219 Eh
Sum of electronic and thermal Energies -582.302632 Eh
Sum of electronic and thermal Enthalpies -582.301688 Eh
Sum of electronic and thermal Free Energies -582.371711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4548 0.0001 1.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0059 -90.2921 -90.8530 0.0001 1.0249 -0.0001

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