GENERAL INFO

Title: 000268140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164700
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: -1223.95379470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5407 -3.2414 -2.8670 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7803 -158.4813 -154.3990 11.7247 6.0142 3.1920

JOB |

Energies

Energy Value Units
SCF Done: -1223.95382169 Eh
Zero-point correction 0.357222 Eh
Thermal correction to Energy 0.381855 Eh
Thermal correction to Enthalpy 0.382799 Eh
Thermal correction to Gibbs Free Energy 0.301615 Eh
Sum of electronic and zero-point Energies -1223.596600 Eh
Sum of electronic and thermal Energies -1223.571967 Eh
Sum of electronic and thermal Enthalpies -1223.571022 Eh
Sum of electronic and thermal Free Energies -1223.652206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4265 -4.1222 -1.7917 7.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6080 -155.8313 -155.4987 15.6000 0.6781 3.5475

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