GENERAL INFO

Title: 000228876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142015
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: -574.584628925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 2.0153 0.1728 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4276 -73.1862 -76.0463 -2.0913 6.8780 1.5331

JOB |

Energies

Energy Value Units
SCF Done: -574.584680038 Eh
Zero-point correction 0.248363 Eh
Thermal correction to Energy 0.260798 Eh
Thermal correction to Enthalpy 0.261742 Eh
Thermal correction to Gibbs Free Energy 0.209178 Eh
Sum of electronic and zero-point Energies -574.336317 Eh
Sum of electronic and thermal Energies -574.323882 Eh
Sum of electronic and thermal Enthalpies -574.322938 Eh
Sum of electronic and thermal Free Energies -574.375502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5108 2.0380 0.3072 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6012 -72.9626 -76.2039 1.5077 6.6812 -1.1764

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