GENERAL INFO

Title: 000287685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O6
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: -1223.87048423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 0.1952 -0.2647 0.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0999 -152.5912 -152.9232 1.8383 -1.0921 2.8858

JOB |

Energies

Energy Value Units
SCF Done: -1223.87047960 Eh
Zero-point correction 0.361007 Eh
Thermal correction to Energy 0.383922 Eh
Thermal correction to Enthalpy 0.384866 Eh
Thermal correction to Gibbs Free Energy 0.303781 Eh
Sum of electronic and zero-point Energies -1223.509473 Eh
Sum of electronic and thermal Energies -1223.486558 Eh
Sum of electronic and thermal Enthalpies -1223.485614 Eh
Sum of electronic and thermal Free Energies -1223.566699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 0.1508 -0.2900 0.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1055 -151.6180 -153.9162 1.5259 -1.5372 2.6539

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