GENERAL INFO

Title: 000278454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176961
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: -595.666349630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2787 4.5633 2.9198 5.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6026 -88.9550 -80.2799 -2.7621 -1.5179 -7.8196

JOB |

Energies

Energy Value Units
SCF Done: -595.666326230 Eh
Zero-point correction 0.252477 Eh
Thermal correction to Energy 0.268621 Eh
Thermal correction to Enthalpy 0.269565 Eh
Thermal correction to Gibbs Free Energy 0.208560 Eh
Sum of electronic and zero-point Energies -595.413849 Eh
Sum of electronic and thermal Energies -595.397706 Eh
Sum of electronic and thermal Enthalpies -595.396762 Eh
Sum of electronic and thermal Free Energies -595.457766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 -4.6574 3.1824 5.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3300 -90.3905 -80.9144 -1.1721 0.4623 8.8360

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