GENERAL INFO

Title: 000298736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.135123680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6897 2.0875 -1.7519 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0137 -112.4274 -115.6541 -15.0497 2.6679 0.7490

JOB |

Energies

Energy Value Units
SCF Done: -994.135084096 Eh
Zero-point correction 0.285834 Eh
Thermal correction to Energy 0.305927 Eh
Thermal correction to Enthalpy 0.306871 Eh
Thermal correction to Gibbs Free Energy 0.233458 Eh
Sum of electronic and zero-point Energies -993.849251 Eh
Sum of electronic and thermal Energies -993.829157 Eh
Sum of electronic and thermal Enthalpies -993.828213 Eh
Sum of electronic and thermal Free Energies -993.901626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6462 -1.2840 2.4166 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0646 -113.3338 -114.5806 12.6460 -7.7484 -0.6973

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