GENERAL INFO

Title: 000296197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O5
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: -996.569559102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 0.3415 2.4652 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5163 -124.3093 -131.5577 8.9806 7.7384 9.7829

JOB |

Energies

Energy Value Units
SCF Done: -996.569593100 Eh
Zero-point correction 0.331208 Eh
Thermal correction to Energy 0.351893 Eh
Thermal correction to Enthalpy 0.352837 Eh
Thermal correction to Gibbs Free Energy 0.282722 Eh
Sum of electronic and zero-point Energies -996.238385 Eh
Sum of electronic and thermal Energies -996.217700 Eh
Sum of electronic and thermal Enthalpies -996.216756 Eh
Sum of electronic and thermal Free Energies -996.286871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 0.5200 -2.4149 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3673 -122.8022 -132.8869 -10.5176 6.5611 -9.3710

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