GENERAL INFO

Title: 000222204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O4
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: -732.316736698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 1.5296 -0.8809 2.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9448 -94.3409 -98.5562 5.0741 -13.1366 2.7134

JOB |

Energies

Energy Value Units
SCF Done: -732.316715134 Eh
Zero-point correction 0.318398 Eh
Thermal correction to Energy 0.337930 Eh
Thermal correction to Enthalpy 0.338874 Eh
Thermal correction to Gibbs Free Energy 0.266420 Eh
Sum of electronic and zero-point Energies -731.998318 Eh
Sum of electronic and thermal Energies -731.978785 Eh
Sum of electronic and thermal Enthalpies -731.977841 Eh
Sum of electronic and thermal Free Energies -732.050295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3869 -1.3030 -0.8512 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6814 -95.6199 -92.9368 -12.8624 2.8607 0.5134

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