GENERAL INFO

Title: 000252350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.75503211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.5532 -0.0092 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7714 -143.0847 -161.7942 0.0642 -25.4434 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -1222.75503109 Eh
Zero-point correction 0.333170 Eh
Thermal correction to Energy 0.358498 Eh
Thermal correction to Enthalpy 0.359442 Eh
Thermal correction to Gibbs Free Energy 0.272814 Eh
Sum of electronic and zero-point Energies -1222.421861 Eh
Sum of electronic and thermal Energies -1222.396534 Eh
Sum of electronic and thermal Enthalpies -1222.395589 Eh
Sum of electronic and thermal Free Energies -1222.482217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -2.5533 0.0005 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2287 -143.4270 -161.3361 -0.0343 -25.4573 -0.0270

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