GENERAL INFO

Title: 000223593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO4
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: -745.999893157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4999 -1.9769 1.7149 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4874 -89.5160 -93.5793 0.2898 1.9016 8.3782

JOB |

Energies

Energy Value Units
SCF Done: -745.999954417 Eh
Zero-point correction 0.264096 Eh
Thermal correction to Energy 0.280223 Eh
Thermal correction to Enthalpy 0.281168 Eh
Thermal correction to Gibbs Free Energy 0.221930 Eh
Sum of electronic and zero-point Energies -745.735858 Eh
Sum of electronic and thermal Energies -745.719731 Eh
Sum of electronic and thermal Enthalpies -745.718787 Eh
Sum of electronic and thermal Free Energies -745.778024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4179 -2.1263 1.6023 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4900 -90.8519 -92.4325 -0.0469 2.3018 8.5785

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