GENERAL INFO

Title: 000039555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26193
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: -466.437309514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4966 2.4961 -1.0554 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3870 -70.5641 -70.6845 2.7092 -1.5139 0.9611

JOB |

Energies

Energy Value Units
SCF Done: -466.437327438 Eh
Zero-point correction 0.255147 Eh
Thermal correction to Energy 0.269380 Eh
Thermal correction to Enthalpy 0.270324 Eh
Thermal correction to Gibbs Free Energy 0.213539 Eh
Sum of electronic and zero-point Energies -466.182180 Eh
Sum of electronic and thermal Energies -466.167947 Eh
Sum of electronic and thermal Enthalpies -466.167003 Eh
Sum of electronic and thermal Free Energies -466.223788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5847 -2.4350 1.0692 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6067 -70.5367 -70.4940 -2.9934 1.4948 0.7131

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