GENERAL INFO

Title: 000271302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O8
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: -1450.38750800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4373 3.0671 1.4654 6.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4450 -178.6900 -169.4460 -3.8974 0.1998 -7.7021

JOB |

Energies

Energy Value Units
SCF Done: -1450.38750146 Eh
Zero-point correction 0.378814 Eh
Thermal correction to Energy 0.405599 Eh
Thermal correction to Enthalpy 0.406543 Eh
Thermal correction to Gibbs Free Energy 0.321755 Eh
Sum of electronic and zero-point Energies -1450.008687 Eh
Sum of electronic and thermal Energies -1449.981903 Eh
Sum of electronic and thermal Enthalpies -1449.980958 Eh
Sum of electronic and thermal Free Energies -1450.065747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4115 3.0969 1.4977 6.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1404 -178.3428 -169.2754 -4.0819 0.0383 -7.5096

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