GENERAL INFO

Title: 000266055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166159
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: -1222.71711461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.3484 -5.8470 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7470 -130.7090 -163.1295 0.0039 0.0041 4.6234

JOB |

Energies

Energy Value Units
SCF Done: -1222.71712971 Eh
Zero-point correction 0.332227 Eh
Thermal correction to Energy 0.357401 Eh
Thermal correction to Enthalpy 0.358345 Eh
Thermal correction to Gibbs Free Energy 0.276435 Eh
Sum of electronic and zero-point Energies -1222.384902 Eh
Sum of electronic and thermal Energies -1222.359728 Eh
Sum of electronic and thermal Enthalpies -1222.358784 Eh
Sum of electronic and thermal Free Energies -1222.440695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0923 -5.8568 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7471 -131.1829 -162.4030 0.0056 -0.0001 5.7608

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