GENERAL INFO

Title: 000276533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.169009139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 -4.8015 -2.5578 5.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6081 -95.4365 -94.1937 15.5341 5.2247 -3.4568

JOB |

Energies

Energy Value Units
SCF Done: -674.169015058 Eh
Zero-point correction 0.309262 Eh
Thermal correction to Energy 0.328086 Eh
Thermal correction to Enthalpy 0.329030 Eh
Thermal correction to Gibbs Free Energy 0.258629 Eh
Sum of electronic and zero-point Energies -673.859753 Eh
Sum of electronic and thermal Energies -673.840929 Eh
Sum of electronic and thermal Enthalpies -673.839985 Eh
Sum of electronic and thermal Free Energies -673.910386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 -4.3864 3.2916 5.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4482 -100.6961 -97.2551 -13.3153 6.6580 6.9986

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