GENERAL INFO

Title: 000080209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50798
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: -485.826293500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 0.8864 -1.0773 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4360 -75.4476 -77.1934 -0.3034 0.2007 -0.6027

JOB |

Energies

Energy Value Units
SCF Done: -485.826201485 Eh
Zero-point correction 0.299135 Eh
Thermal correction to Energy 0.312904 Eh
Thermal correction to Enthalpy 0.313848 Eh
Thermal correction to Gibbs Free Energy 0.257560 Eh
Sum of electronic and zero-point Energies -485.527067 Eh
Sum of electronic and thermal Energies -485.513297 Eh
Sum of electronic and thermal Enthalpies -485.512353 Eh
Sum of electronic and thermal Free Energies -485.568642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3240 -0.7902 1.0666 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5369 -75.4341 -77.2417 0.5092 -0.3093 -0.6082

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