GENERAL INFO

Title: 000184922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1372.92255311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5136 2.7298 -0.7784 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8940 -164.6382 -161.8970 -5.2429 -0.7542 -7.7472

JOB |

Energies

Energy Value Units
SCF Done: -1372.92255526 Eh
Zero-point correction 0.341885 Eh
Thermal correction to Energy 0.368762 Eh
Thermal correction to Enthalpy 0.369706 Eh
Thermal correction to Gibbs Free Energy 0.282723 Eh
Sum of electronic and zero-point Energies -1372.580670 Eh
Sum of electronic and thermal Energies -1372.553793 Eh
Sum of electronic and thermal Enthalpies -1372.552849 Eh
Sum of electronic and thermal Free Energies -1372.639833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5475 2.7263 -0.6732 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4714 -165.0209 -162.1191 -5.5444 0.3321 -7.9355

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