GENERAL INFO

Title: 000242507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.139209942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8628 -0.3065 -3.5306 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4566 -82.8227 -89.7153 -6.9325 7.9459 2.4127

JOB |

Energies

Energy Value Units
SCF Done: -652.139218196 Eh
Zero-point correction 0.292241 Eh
Thermal correction to Energy 0.309757 Eh
Thermal correction to Enthalpy 0.310701 Eh
Thermal correction to Gibbs Free Energy 0.243756 Eh
Sum of electronic and zero-point Energies -651.846977 Eh
Sum of electronic and thermal Energies -651.829462 Eh
Sum of electronic and thermal Enthalpies -651.828517 Eh
Sum of electronic and thermal Free Energies -651.895463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8297 -0.0534 -3.5514 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7892 -82.7899 -89.8348 -7.7236 7.4300 2.8871

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