GENERAL INFO

Title: 000248876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.187163612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.7312 4.2013 4.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5971 -81.1504 -82.8758 -0.0110 -0.0357 8.1967

JOB |

Energies

Energy Value Units
SCF Done: -578.187226587 Eh
Zero-point correction 0.309699 Eh
Thermal correction to Energy 0.326418 Eh
Thermal correction to Enthalpy 0.327362 Eh
Thermal correction to Gibbs Free Energy 0.263284 Eh
Sum of electronic and zero-point Energies -577.877527 Eh
Sum of electronic and thermal Energies -577.860809 Eh
Sum of electronic and thermal Enthalpies -577.859864 Eh
Sum of electronic and thermal Free Energies -577.923943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -1.3195 -4.3482 4.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5967 -79.5733 -85.0380 -0.0057 -0.0004 -7.9317

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