GENERAL INFO

Title: 000231449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O7
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: -1298.95390892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1605 4.5638 -0.5420 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5665 -145.5720 -156.1306 -1.9184 -3.3821 -3.7909

JOB |

Energies

Energy Value Units
SCF Done: -1298.95377247 Eh
Zero-point correction 0.357450 Eh
Thermal correction to Energy 0.385205 Eh
Thermal correction to Enthalpy 0.386149 Eh
Thermal correction to Gibbs Free Energy 0.294492 Eh
Sum of electronic and zero-point Energies -1298.596323 Eh
Sum of electronic and thermal Energies -1298.568567 Eh
Sum of electronic and thermal Enthalpies -1298.567623 Eh
Sum of electronic and thermal Free Energies -1298.659280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5235 -4.4816 -0.2382 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3069 -144.9932 -155.9689 -2.4624 5.8659 1.9276

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