GENERAL INFO

Title: 000240911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2O2
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: -654.509689919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 3.3451 -0.6637 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5098 -92.8217 -84.7285 -10.4397 -0.0180 0.0678

JOB |

Energies

Energy Value Units
SCF Done: -654.509639746 Eh
Zero-point correction 0.338599 Eh
Thermal correction to Energy 0.357628 Eh
Thermal correction to Enthalpy 0.358572 Eh
Thermal correction to Gibbs Free Energy 0.288136 Eh
Sum of electronic and zero-point Energies -654.171041 Eh
Sum of electronic and thermal Energies -654.152011 Eh
Sum of electronic and thermal Enthalpies -654.151067 Eh
Sum of electronic and thermal Free Energies -654.221504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 -3.4201 0.0205 3.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1912 -93.2138 -85.0133 10.1022 1.9472 -1.5351

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