GENERAL INFO

Title: 000020850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1
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: -485.778501630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8962 0.6635 -0.4368 1.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2629 -73.5194 -76.4973 1.1997 3.5300 2.0132

JOB |

Energies

Energy Value Units
SCF Done: -485.778438484 Eh
Zero-point correction 0.293812 Eh
Thermal correction to Energy 0.308826 Eh
Thermal correction to Enthalpy 0.309770 Eh
Thermal correction to Gibbs Free Energy 0.250758 Eh
Sum of electronic and zero-point Energies -485.484626 Eh
Sum of electronic and thermal Energies -485.469612 Eh
Sum of electronic and thermal Enthalpies -485.468668 Eh
Sum of electronic and thermal Free Energies -485.527681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8239 0.7156 0.4931 1.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8130 -73.5373 -76.9829 -1.1499 3.4040 -2.1623

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