GENERAL INFO

Title: 000211204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -560.965502052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 0.2335 3.7783 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7662 -79.1928 -89.0411 3.2983 -0.7322 -1.3467

JOB |

Energies

Energy Value Units
SCF Done: -560.965423739 Eh
Zero-point correction 0.300825 Eh
Thermal correction to Energy 0.316196 Eh
Thermal correction to Enthalpy 0.317140 Eh
Thermal correction to Gibbs Free Energy 0.256843 Eh
Sum of electronic and zero-point Energies -560.664599 Eh
Sum of electronic and thermal Energies -560.649228 Eh
Sum of electronic and thermal Enthalpies -560.648284 Eh
Sum of electronic and thermal Free Energies -560.708581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -0.0582 -3.7927 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0067 -76.8921 -89.2420 2.9790 0.8326 1.3033

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