GENERAL INFO

Title: 000299210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188251
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: -595.630592939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 0.9932 3.9499 4.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8733 -82.7592 -80.3547 5.6912 4.0691 0.8145

JOB |

Energies

Energy Value Units
SCF Done: -595.630568381 Eh
Zero-point correction 0.255405 Eh
Thermal correction to Energy 0.269752 Eh
Thermal correction to Enthalpy 0.270697 Eh
Thermal correction to Gibbs Free Energy 0.213457 Eh
Sum of electronic and zero-point Energies -595.375163 Eh
Sum of electronic and thermal Energies -595.360816 Eh
Sum of electronic and thermal Enthalpies -595.359872 Eh
Sum of electronic and thermal Free Energies -595.417111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4311 1.2777 3.8893 4.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6075 -83.5062 -79.8313 5.1069 4.3963 0.9122

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