GENERAL INFO

Title: 000259082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160514
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: -561.003286405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2663 -2.9843 2.3833 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1697 -85.4737 -85.9375 5.8666 -4.8038 6.0635

JOB |

Energies

Energy Value Units
SCF Done: -561.003244975 Eh
Zero-point correction 0.304524 Eh
Thermal correction to Energy 0.319236 Eh
Thermal correction to Enthalpy 0.320180 Eh
Thermal correction to Gibbs Free Energy 0.262224 Eh
Sum of electronic and zero-point Energies -560.698721 Eh
Sum of electronic and thermal Energies -560.684009 Eh
Sum of electronic and thermal Enthalpies -560.683064 Eh
Sum of electronic and thermal Free Energies -560.741021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1574 3.5229 1.6308 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6955 -88.9088 -82.8073 6.5523 2.8936 -5.2622

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