GENERAL INFO

Title: 000108622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.750403173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 4.6295 -0.2039 4.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6870 -87.3702 -76.7279 -17.2033 1.1951 0.2048

JOB |

Energies

Energy Value Units
SCF Done: -616.750402627 Eh
Zero-point correction 0.262867 Eh
Thermal correction to Energy 0.277929 Eh
Thermal correction to Enthalpy 0.278873 Eh
Thermal correction to Gibbs Free Energy 0.218093 Eh
Sum of electronic and zero-point Energies -616.487536 Eh
Sum of electronic and thermal Energies -616.472474 Eh
Sum of electronic and thermal Enthalpies -616.471529 Eh
Sum of electronic and thermal Free Energies -616.532310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 -4.6370 0.1525 4.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7899 -87.7599 -76.7223 17.5720 -1.0060 0.0595

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