GENERAL INFO

Title: 000294147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O
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: -574.594208560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8267 0.9298 0.6197 3.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9928 -75.0385 -80.7258 3.9367 2.5438 1.0601

JOB |

Energies

Energy Value Units
SCF Done: -574.594160055 Eh
Zero-point correction 0.247644 Eh
Thermal correction to Energy 0.259513 Eh
Thermal correction to Enthalpy 0.260457 Eh
Thermal correction to Gibbs Free Energy 0.209465 Eh
Sum of electronic and zero-point Energies -574.346516 Eh
Sum of electronic and thermal Energies -574.334647 Eh
Sum of electronic and thermal Enthalpies -574.333703 Eh
Sum of electronic and thermal Free Energies -574.384695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8204 0.9355 0.6408 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8134 -75.0566 -80.6733 3.9828 2.5561 1.3507

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