GENERAL INFO

Title: 000110685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.388686063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 -1.1080 -0.7259 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0324 -72.2216 -66.3169 -0.9918 2.3384 -1.5639

JOB |

Energies

Energy Value Units
SCF Done: -466.388743759 Eh
Zero-point correction 0.253495 Eh
Thermal correction to Energy 0.267949 Eh
Thermal correction to Enthalpy 0.268893 Eh
Thermal correction to Gibbs Free Energy 0.211946 Eh
Sum of electronic and zero-point Energies -466.135249 Eh
Sum of electronic and thermal Energies -466.120795 Eh
Sum of electronic and thermal Enthalpies -466.119851 Eh
Sum of electronic and thermal Free Energies -466.176798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5234 -0.5649 1.0563 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7960 -69.7551 -68.1217 3.4493 1.2647 3.3874

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