GENERAL INFO

Title: 000219384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.869758745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5527 3.3179 -3.6516 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1742 -81.8139 -89.6481 -4.1183 4.2036 4.9531

JOB |

Energies

Energy Value Units
SCF Done: -670.869847325 Eh
Zero-point correction 0.260788 Eh
Thermal correction to Energy 0.275984 Eh
Thermal correction to Enthalpy 0.276928 Eh
Thermal correction to Gibbs Free Energy 0.219174 Eh
Sum of electronic and zero-point Energies -670.609059 Eh
Sum of electronic and thermal Energies -670.593863 Eh
Sum of electronic and thermal Enthalpies -670.592919 Eh
Sum of electronic and thermal Free Energies -670.650673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5227 3.8750 3.0587 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2368 -84.1873 -87.6495 4.8124 3.5355 -6.0628

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