GENERAL INFO

Title: 000090928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.720763989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8656 -2.3710 -0.4771 3.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7415 -72.5385 -65.9892 6.8484 5.2508 2.7974

JOB |

Energies

Energy Value Units
SCF Done: -504.720742617 Eh
Zero-point correction 0.277219 Eh
Thermal correction to Energy 0.292269 Eh
Thermal correction to Enthalpy 0.293214 Eh
Thermal correction to Gibbs Free Energy 0.233241 Eh
Sum of electronic and zero-point Energies -504.443524 Eh
Sum of electronic and thermal Energies -504.428473 Eh
Sum of electronic and thermal Enthalpies -504.427529 Eh
Sum of electronic and thermal Free Energies -504.487501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8526 -2.4199 0.2010 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6549 -71.8884 -66.7444 -7.5228 4.4590 -3.4730

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