GENERAL INFO

Title: 000056225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 1
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: -560.974876149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7129 -0.6509 0.1962 1.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3128 -78.7165 -82.4669 5.0834 -4.0705 2.1049

JOB |

Energies

Energy Value Units
SCF Done: -560.974872248 Eh
Zero-point correction 0.305742 Eh
Thermal correction to Energy 0.319019 Eh
Thermal correction to Enthalpy 0.319963 Eh
Thermal correction to Gibbs Free Energy 0.266822 Eh
Sum of electronic and zero-point Energies -560.669130 Eh
Sum of electronic and thermal Energies -560.655854 Eh
Sum of electronic and thermal Enthalpies -560.654909 Eh
Sum of electronic and thermal Free Energies -560.708051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7147 -0.6434 -0.2047 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4161 -78.6344 -82.5064 -5.0055 -4.1034 -2.0938

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