GENERAL INFO

Title: 000278591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O8
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: -1375.38676335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9232 0.5705 -1.8237 5.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8324 -171.2280 -154.2782 0.0055 -1.5311 5.8125

JOB |

Energies

Energy Value Units
SCF Done: -1375.38687291 Eh
Zero-point correction 0.390373 Eh
Thermal correction to Energy 0.416659 Eh
Thermal correction to Enthalpy 0.417604 Eh
Thermal correction to Gibbs Free Energy 0.330727 Eh
Sum of electronic and zero-point Energies -1374.996500 Eh
Sum of electronic and thermal Energies -1374.970214 Eh
Sum of electronic and thermal Enthalpies -1374.969269 Eh
Sum of electronic and thermal Free Energies -1375.056146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7096 3.7045 0.6327 5.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3689 -162.9628 -158.6005 -7.1200 -6.5529 -5.8697

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