GENERAL INFO

Title: 000240400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146640
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: -595.649420679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 -1.8779 -0.9866 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3832 -82.0095 -79.5890 -5.4180 -1.8787 -4.9842

JOB |

Energies

Energy Value Units
SCF Done: -595.649413022 Eh
Zero-point correction 0.252623 Eh
Thermal correction to Energy 0.268497 Eh
Thermal correction to Enthalpy 0.269442 Eh
Thermal correction to Gibbs Free Energy 0.207376 Eh
Sum of electronic and zero-point Energies -595.396790 Eh
Sum of electronic and thermal Energies -595.380916 Eh
Sum of electronic and thermal Enthalpies -595.379971 Eh
Sum of electronic and thermal Free Energies -595.442037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2880 1.9151 0.9860 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3643 -84.2802 -79.5168 -0.3861 -0.5371 -5.3193

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