GENERAL INFO

Title: 000024315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16752
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: -485.735058629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 -1.0401 -0.6026 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8402 -73.0280 -77.1006 -0.8342 0.5341 -1.0257

JOB |

Energies

Energy Value Units
SCF Done: -485.735061140 Eh
Zero-point correction 0.293844 Eh
Thermal correction to Energy 0.309524 Eh
Thermal correction to Enthalpy 0.310468 Eh
Thermal correction to Gibbs Free Energy 0.250363 Eh
Sum of electronic and zero-point Energies -485.441217 Eh
Sum of electronic and thermal Energies -485.425537 Eh
Sum of electronic and thermal Enthalpies -485.424593 Eh
Sum of electronic and thermal Free Energies -485.484698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 1.0005 0.6667 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8727 -72.9415 -77.2496 0.5772 -0.5736 -0.8132

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