GENERAL INFO

Title: 000276950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.848053724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7503 0.6917 -0.5149 1.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9987 -71.1606 -69.1445 -4.2229 7.4453 -2.9991

JOB |

Energies

Energy Value Units
SCF Done: -484.848033663 Eh
Zero-point correction 0.290185 Eh
Thermal correction to Energy 0.305362 Eh
Thermal correction to Enthalpy 0.306306 Eh
Thermal correction to Gibbs Free Energy 0.246130 Eh
Sum of electronic and zero-point Energies -484.557849 Eh
Sum of electronic and thermal Energies -484.542672 Eh
Sum of electronic and thermal Enthalpies -484.541728 Eh
Sum of electronic and thermal Free Energies -484.601904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7670 -0.6960 0.4477 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2009 -70.5116 -69.4263 4.3147 -6.8164 -3.3162

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