GENERAL INFO

Title: 000090523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 5
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: -806.203195407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3649 -0.1919 2.1525 4.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4927 -75.4589 -97.8458 0.2821 -7.0920 -1.4665

JOB |

Energies

Energy Value Units
SCF Done: -806.203120328 Eh
Zero-point correction 0.298561 Eh
Thermal correction to Energy 0.318306 Eh
Thermal correction to Enthalpy 0.319250 Eh
Thermal correction to Gibbs Free Energy 0.244528 Eh
Sum of electronic and zero-point Energies -805.904559 Eh
Sum of electronic and thermal Energies -805.884815 Eh
Sum of electronic and thermal Enthalpies -805.883870 Eh
Sum of electronic and thermal Free Energies -805.958593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3455 -0.7802 2.0559 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4917 -75.8815 -97.5625 2.8820 -7.5611 -0.3376

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