GENERAL INFO

Title: 000276539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.810183192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5060 0.4378 3.2833 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4103 -82.3579 -81.4543 2.6229 9.4729 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -596.810064530 Eh
Zero-point correction 0.278634 Eh
Thermal correction to Energy 0.292790 Eh
Thermal correction to Enthalpy 0.293734 Eh
Thermal correction to Gibbs Free Energy 0.236691 Eh
Sum of electronic and zero-point Energies -596.531430 Eh
Sum of electronic and thermal Energies -596.517274 Eh
Sum of electronic and thermal Enthalpies -596.516330 Eh
Sum of electronic and thermal Free Energies -596.573374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4954 0.2183 -3.3130 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5721 -82.6196 -81.1759 -0.6977 -9.9231 0.6890

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