GENERAL INFO

Title: 000277591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173363
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: -484.853745966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6371 -1.0619 -0.3220 1.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7648 -72.4389 -66.1410 -0.4592 -1.1603 0.4724

JOB |

Energies

Energy Value Units
SCF Done: -484.853809761 Eh
Zero-point correction 0.289125 Eh
Thermal correction to Energy 0.303951 Eh
Thermal correction to Enthalpy 0.304895 Eh
Thermal correction to Gibbs Free Energy 0.247424 Eh
Sum of electronic and zero-point Energies -484.564685 Eh
Sum of electronic and thermal Energies -484.549859 Eh
Sum of electronic and thermal Enthalpies -484.548915 Eh
Sum of electronic and thermal Free Energies -484.606385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6593 1.0206 0.3461 1.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5448 -72.3597 -66.3762 0.1928 1.9479 0.8508

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