GENERAL INFO

Title: 000226237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.634595298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -0.0196 3.0431 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0828 -102.3539 -130.4649 -1.1031 -14.6725 1.0214

JOB |

Energies

Energy Value Units
SCF Done: -922.634576049 Eh
Zero-point correction 0.348381 Eh
Thermal correction to Energy 0.369830 Eh
Thermal correction to Enthalpy 0.370774 Eh
Thermal correction to Gibbs Free Energy 0.292977 Eh
Sum of electronic and zero-point Energies -922.286195 Eh
Sum of electronic and thermal Energies -922.264746 Eh
Sum of electronic and thermal Enthalpies -922.263802 Eh
Sum of electronic and thermal Free Energies -922.341599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.1956 -3.0369 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1399 -102.3668 -130.6101 2.1785 13.9320 -1.0272

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