GENERAL INFO

Title: 000177095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -619.625456914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8030 -0.1901 0.5695 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9171 -94.0230 -95.0773 2.6119 -0.2844 1.7112

JOB |

Energies

Energy Value Units
SCF Done: -619.625431226 Eh
Zero-point correction 0.375327 Eh
Thermal correction to Energy 0.391142 Eh
Thermal correction to Enthalpy 0.392086 Eh
Thermal correction to Gibbs Free Energy 0.333863 Eh
Sum of electronic and zero-point Energies -619.250104 Eh
Sum of electronic and thermal Energies -619.234289 Eh
Sum of electronic and thermal Enthalpies -619.233345 Eh
Sum of electronic and thermal Free Energies -619.291568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 0.1933 0.5913 1.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0657 -93.9097 -95.1209 2.6227 0.3631 -1.6522

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