GENERAL INFO

Title: 000058734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.650830401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 -3.5351 0.0048 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0485 -83.0051 -79.8693 6.0048 -0.0088 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -574.650838877 Eh
Zero-point correction 0.249294 Eh
Thermal correction to Energy 0.261782 Eh
Thermal correction to Enthalpy 0.262727 Eh
Thermal correction to Gibbs Free Energy 0.209891 Eh
Sum of electronic and zero-point Energies -574.401545 Eh
Sum of electronic and thermal Energies -574.389056 Eh
Sum of electronic and thermal Enthalpies -574.388112 Eh
Sum of electronic and thermal Free Energies -574.440948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3832 3.5399 0.0063 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9465 -83.3324 -79.8692 -5.9785 -0.0134 -0.0062

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