GENERAL INFO

Title: 000144549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77121
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: -504.706240177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 -0.1000 -0.2688 0.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2303 -68.0286 -71.9870 2.1770 3.0722 -2.9445

JOB |

Energies

Energy Value Units
SCF Done: -504.706264155 Eh
Zero-point correction 0.275324 Eh
Thermal correction to Energy 0.290051 Eh
Thermal correction to Enthalpy 0.290995 Eh
Thermal correction to Gibbs Free Energy 0.235627 Eh
Sum of electronic and zero-point Energies -504.430941 Eh
Sum of electronic and thermal Energies -504.416214 Eh
Sum of electronic and thermal Enthalpies -504.415269 Eh
Sum of electronic and thermal Free Energies -504.470637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -0.0599 -0.2816 0.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2519 -67.3282 -72.6765 1.7536 3.3516 -2.3096

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