GENERAL INFO

Title: 000160052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -581.885656606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1940 -0.6086 0.9108 21.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
32.0836 -82.4523 -81.4150 -0.8396 3.5395 0.3744

JOB |

Energies

Energy Value Units
SCF Done: -581.885656855 Eh
Zero-point correction 0.376928 Eh
Thermal correction to Energy 0.395773 Eh
Thermal correction to Enthalpy 0.396717 Eh
Thermal correction to Gibbs Free Energy 0.327262 Eh
Sum of electronic and zero-point Energies -581.508729 Eh
Sum of electronic and thermal Energies -581.489884 Eh
Sum of electronic and thermal Enthalpies -581.488940 Eh
Sum of electronic and thermal Free Energies -581.558395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4694 -0.3155 0.8213 20.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7395 -82.4447 -81.4521 -2.4026 4.0381 0.3647

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