GENERAL INFO

Title: 000084566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 4 O 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: -725.585773124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.2002 -5.0711 5.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6767 -94.7579 -99.2002 0.0020 0.0017 -0.5665

JOB |

Energies

Energy Value Units
SCF Done: -725.585843936 Eh
Zero-point correction 0.332203 Eh
Thermal correction to Energy 0.347675 Eh
Thermal correction to Enthalpy 0.348619 Eh
Thermal correction to Gibbs Free Energy 0.288725 Eh
Sum of electronic and zero-point Energies -725.253641 Eh
Sum of electronic and thermal Energies -725.238169 Eh
Sum of electronic and thermal Enthalpies -725.237225 Eh
Sum of electronic and thermal Free Energies -725.297119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0023 -5.0750 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6754 -94.7193 -99.6186 0.0024 -0.0002 0.2674

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