GENERAL INFO

Title: 000249023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O
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: -575.820525810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5477 2.4610 1.9535 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5023 -79.9077 -79.2104 2.9166 1.0082 -0.4142

JOB |

Energies

Energy Value Units
SCF Done: -575.820500505 Eh
Zero-point correction 0.270975 Eh
Thermal correction to Energy 0.283885 Eh
Thermal correction to Enthalpy 0.284829 Eh
Thermal correction to Gibbs Free Energy 0.232492 Eh
Sum of electronic and zero-point Energies -575.549526 Eh
Sum of electronic and thermal Energies -575.536616 Eh
Sum of electronic and thermal Enthalpies -575.535671 Eh
Sum of electronic and thermal Free Energies -575.588009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5314 -2.4181 2.0268 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4045 -80.1245 -79.1729 2.9669 -1.0300 0.4892

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