GENERAL INFO

Title: 000108245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.421471983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6841 4.2306 -2.4908 5.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6873 -82.9734 -71.4409 -4.8131 2.2663 4.8729

JOB |

Energies

Energy Value Units
SCF Done: -540.421486945 Eh
Zero-point correction 0.243376 Eh
Thermal correction to Energy 0.254704 Eh
Thermal correction to Enthalpy 0.255649 Eh
Thermal correction to Gibbs Free Energy 0.206657 Eh
Sum of electronic and zero-point Energies -540.178110 Eh
Sum of electronic and thermal Energies -540.166783 Eh
Sum of electronic and thermal Enthalpies -540.165838 Eh
Sum of electronic and thermal Free Energies -540.214830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3110 -4.3514 2.5080 5.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9380 -84.2862 -71.4658 3.8738 -1.8496 5.2447

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