GENERAL INFO

Title: 000178407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.602815768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 1.3804 -0.2344 1.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7827 -73.2688 -77.9400 -0.2903 -0.0946 -0.9952

JOB |

Energies

Energy Value Units
SCF Done: -541.602874909 Eh
Zero-point correction 0.262124 Eh
Thermal correction to Energy 0.274751 Eh
Thermal correction to Enthalpy 0.275695 Eh
Thermal correction to Gibbs Free Energy 0.225659 Eh
Sum of electronic and zero-point Energies -541.340751 Eh
Sum of electronic and thermal Energies -541.328124 Eh
Sum of electronic and thermal Enthalpies -541.327180 Eh
Sum of electronic and thermal Free Energies -541.377215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8351 1.3560 -0.1203 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8055 -73.1092 -78.0700 -0.0554 -0.1043 -0.6115

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