GENERAL INFO

Title: 000232573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.161324597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 0.1839 -2.0810 2.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9035 -92.0008 -96.3983 1.4492 -1.7227 1.3018

JOB |

Energies

Energy Value Units
SCF Done: -731.161340535 Eh
Zero-point correction 0.297200 Eh
Thermal correction to Energy 0.315126 Eh
Thermal correction to Enthalpy 0.316070 Eh
Thermal correction to Gibbs Free Energy 0.249298 Eh
Sum of electronic and zero-point Energies -730.864141 Eh
Sum of electronic and thermal Energies -730.846215 Eh
Sum of electronic and thermal Enthalpies -730.845270 Eh
Sum of electronic and thermal Free Energies -730.912043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4686 -0.1241 2.0954 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7712 -92.0315 -96.5959 -1.0992 1.5927 1.3982

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