GENERAL INFO

Title: 000013914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3
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: -633.273734393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.0030 0.8440 0.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0107 -89.9663 -92.0077 0.0128 0.0103 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -633.273743292 Eh
Zero-point correction 0.312395 Eh
Thermal correction to Energy 0.329174 Eh
Thermal correction to Enthalpy 0.330118 Eh
Thermal correction to Gibbs Free Energy 0.263886 Eh
Sum of electronic and zero-point Energies -632.961349 Eh
Sum of electronic and thermal Energies -632.944569 Eh
Sum of electronic and thermal Enthalpies -632.943625 Eh
Sum of electronic and thermal Free Energies -633.009857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0053 0.8440 0.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9623 -90.0142 -92.0845 0.0051 0.0014 0.0106

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