GENERAL INFO

Title: 000239814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.312405114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4387 -0.3568 1.7801 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7142 -80.7923 -92.2238 -2.3249 9.7051 -2.3034

JOB |

Energies

Energy Value Units
SCF Done: -637.312322473 Eh
Zero-point correction 0.326417 Eh
Thermal correction to Energy 0.344829 Eh
Thermal correction to Enthalpy 0.345773 Eh
Thermal correction to Gibbs Free Energy 0.275370 Eh
Sum of electronic and zero-point Energies -636.985906 Eh
Sum of electronic and thermal Energies -636.967494 Eh
Sum of electronic and thermal Enthalpies -636.966550 Eh
Sum of electronic and thermal Free Energies -637.036953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4593 0.6580 1.6739 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1250 -80.5589 -92.2593 -4.3131 -9.1526 0.2924

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