GENERAL INFO

Title: 000019478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -523.886586883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 0.0114 0.7354 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4474 -79.8650 -83.1433 0.0158 2.0126 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -523.886596503 Eh
Zero-point correction 0.309243 Eh
Thermal correction to Energy 0.320848 Eh
Thermal correction to Enthalpy 0.321792 Eh
Thermal correction to Gibbs Free Energy 0.272624 Eh
Sum of electronic and zero-point Energies -523.577353 Eh
Sum of electronic and thermal Energies -523.565749 Eh
Sum of electronic and thermal Enthalpies -523.564805 Eh
Sum of electronic and thermal Free Energies -523.613972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 0.0071 0.7357 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4224 -79.8647 -83.1963 0.0033 1.9822 -0.0082

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