GENERAL INFO

Title: 000110352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -484.848521152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 0.4496 0.0955 1.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5063 -69.7854 -68.8321 -4.5895 -1.7021 -0.1789

JOB |

Energies

Energy Value Units
SCF Done: -484.848520660 Eh
Zero-point correction 0.289646 Eh
Thermal correction to Energy 0.304960 Eh
Thermal correction to Enthalpy 0.305905 Eh
Thermal correction to Gibbs Free Energy 0.245402 Eh
Sum of electronic and zero-point Energies -484.558875 Eh
Sum of electronic and thermal Energies -484.543560 Eh
Sum of electronic and thermal Enthalpies -484.542616 Eh
Sum of electronic and thermal Free Energies -484.603119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0800 -0.4470 0.0837 1.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4597 -69.8020 -68.8656 -4.6350 1.7900 0.2281

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