GENERAL INFO

Title: 000274461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.262007285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0617 2.1041 -0.8998 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3566 -74.2000 -72.8599 3.7956 -3.5931 0.7404

JOB |

Energies

Energy Value Units
SCF Done: -576.261979604 Eh
Zero-point correction 0.215909 Eh
Thermal correction to Energy 0.227709 Eh
Thermal correction to Enthalpy 0.228653 Eh
Thermal correction to Gibbs Free Energy 0.178941 Eh
Sum of electronic and zero-point Energies -576.046071 Eh
Sum of electronic and thermal Energies -576.034271 Eh
Sum of electronic and thermal Enthalpies -576.033327 Eh
Sum of electronic and thermal Free Energies -576.083039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 -2.2838 -0.1476 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4955 -74.1423 -72.4010 -5.0577 1.6682 -0.3078

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