GENERAL INFO

Title: 000267577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O12
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: -1671.24423218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 3.5802 0.7944 4.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9360 -189.1346 -196.9675 -20.0964 16.8150 5.6739

JOB |

Energies

Energy Value Units
SCF Done: -1671.24422300 Eh
Zero-point correction 0.307857 Eh
Thermal correction to Energy 0.339249 Eh
Thermal correction to Enthalpy 0.340193 Eh
Thermal correction to Gibbs Free Energy 0.241802 Eh
Sum of electronic and zero-point Energies -1670.936366 Eh
Sum of electronic and thermal Energies -1670.904974 Eh
Sum of electronic and thermal Enthalpies -1670.904030 Eh
Sum of electronic and thermal Free Energies -1671.002421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5982 3.6669 -0.7140 4.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8294 -187.0899 -195.2667 23.3976 20.0904 -4.1450

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