GENERAL INFO

Title: 000082300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.160017252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -3.2086 -0.0031 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1037 -99.1261 -87.9828 0.0017 0.0492 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -731.160017200 Eh
Zero-point correction 0.296031 Eh
Thermal correction to Energy 0.313408 Eh
Thermal correction to Enthalpy 0.314352 Eh
Thermal correction to Gibbs Free Energy 0.247061 Eh
Sum of electronic and zero-point Energies -730.863987 Eh
Sum of electronic and thermal Energies -730.846609 Eh
Sum of electronic and thermal Enthalpies -730.845665 Eh
Sum of electronic and thermal Free Energies -730.912956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.2086 -0.0016 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1037 -99.1917 -87.9827 -0.0002 0.0409 -0.0060

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