GENERAL INFO

Title: 000094645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -527.473356326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 -0.6517 1.0395 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7024 -87.1829 -85.5063 -5.1075 7.8794 1.9027

JOB |

Energies

Energy Value Units
SCF Done: -527.473337682 Eh
Zero-point correction 0.368674 Eh
Thermal correction to Energy 0.386859 Eh
Thermal correction to Enthalpy 0.387803 Eh
Thermal correction to Gibbs Free Energy 0.321471 Eh
Sum of electronic and zero-point Energies -527.104663 Eh
Sum of electronic and thermal Energies -527.086479 Eh
Sum of electronic and thermal Enthalpies -527.085535 Eh
Sum of electronic and thermal Free Energies -527.151866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2767 -0.6081 1.0634 1.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5804 -87.0433 -85.8123 -4.7510 8.0406 2.0250

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