GENERAL INFO

Title: 000005283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 8
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: -1450.25315146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8314 -1.8307 0.4623 6.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0535 -163.2835 -173.4593 18.7203 -8.4862 -2.8837

JOB |

Energies

Energy Value Units
SCF Done: -1450.25319478 Eh
Zero-point correction 0.377998 Eh
Thermal correction to Energy 0.405540 Eh
Thermal correction to Enthalpy 0.406485 Eh
Thermal correction to Gibbs Free Energy 0.319586 Eh
Sum of electronic and zero-point Energies -1449.875196 Eh
Sum of electronic and thermal Energies -1449.847654 Eh
Sum of electronic and thermal Enthalpies -1449.846710 Eh
Sum of electronic and thermal Free Energies -1449.933609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8125 -1.8615 0.5661 6.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7800 -162.9408 -174.2710 19.0597 -6.7205 -1.5778

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