GENERAL INFO

Title: 000219256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.698805985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3743 -4.3564 -0.3827 5.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5398 -84.4794 -75.3116 8.3865 -2.4662 -2.0140

JOB |

Energies

Energy Value Units
SCF Done: -595.698782121 Eh
Zero-point correction 0.259828 Eh
Thermal correction to Energy 0.272871 Eh
Thermal correction to Enthalpy 0.273815 Eh
Thermal correction to Gibbs Free Energy 0.219216 Eh
Sum of electronic and zero-point Energies -595.438954 Eh
Sum of electronic and thermal Energies -595.425911 Eh
Sum of electronic and thermal Enthalpies -595.424967 Eh
Sum of electronic and thermal Free Energies -595.479566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2004 4.3512 1.1556 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3524 -84.5804 -76.1536 -9.0213 0.7526 -3.7334

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