GENERAL INFO

Title: 000221624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.499560987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8928 2.8198 -0.1268 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7879 -75.5157 -71.7142 6.4626 -0.3295 0.2772

JOB |

Energies

Energy Value Units
SCF Done: -577.499541178 Eh
Zero-point correction 0.238823 Eh
Thermal correction to Energy 0.252023 Eh
Thermal correction to Enthalpy 0.252967 Eh
Thermal correction to Gibbs Free Energy 0.199129 Eh
Sum of electronic and zero-point Energies -577.260718 Eh
Sum of electronic and thermal Energies -577.247518 Eh
Sum of electronic and thermal Enthalpies -577.246574 Eh
Sum of electronic and thermal Free Energies -577.300413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9395 2.8073 -0.0297 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5415 -75.9894 -71.6978 -6.3502 -0.0148 0.0775

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