GENERAL INFO

Title: 000199230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135118
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: -574.549014947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6505 -2.9405 2.5464 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5373 -79.7631 -82.6038 7.2364 -8.9944 6.0853

JOB |

Energies

Energy Value Units
SCF Done: -574.548992282 Eh
Zero-point correction 0.244764 Eh
Thermal correction to Energy 0.259337 Eh
Thermal correction to Enthalpy 0.260282 Eh
Thermal correction to Gibbs Free Energy 0.199317 Eh
Sum of electronic and zero-point Energies -574.304228 Eh
Sum of electronic and thermal Energies -574.289655 Eh
Sum of electronic and thermal Enthalpies -574.288711 Eh
Sum of electronic and thermal Free Energies -574.349675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0690 2.7428 -2.4596 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3566 -81.5595 -77.7068 11.3049 -6.8998 4.1581

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