GENERAL INFO

Title: 000074926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 8
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: -1373.04624336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5811 -1.8058 -2.0745 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9073 -153.6268 -163.2815 19.8334 23.6791 -8.4112

JOB |

Energies

Energy Value Units
SCF Done: -1373.04628493 Eh
Zero-point correction 0.342738 Eh
Thermal correction to Energy 0.369821 Eh
Thermal correction to Enthalpy 0.370766 Eh
Thermal correction to Gibbs Free Energy 0.282403 Eh
Sum of electronic and zero-point Energies -1372.703547 Eh
Sum of electronic and thermal Energies -1372.676464 Eh
Sum of electronic and thermal Enthalpies -1372.675519 Eh
Sum of electronic and thermal Free Energies -1372.763882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6750 -1.9281 -1.8817 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2103 -154.2143 -160.6781 22.2436 22.8276 -8.0555

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