GENERAL INFO

Title: 000100151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82168
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: -1372.97733734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9034 6.2407 -1.7643 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1445 -177.2500 -153.2036 -16.4983 -15.3545 -18.3464

JOB |

Energies

Energy Value Units
SCF Done: -1372.97733695 Eh
Zero-point correction 0.343967 Eh
Thermal correction to Energy 0.369665 Eh
Thermal correction to Enthalpy 0.370609 Eh
Thermal correction to Gibbs Free Energy 0.287104 Eh
Sum of electronic and zero-point Energies -1372.633370 Eh
Sum of electronic and thermal Energies -1372.607672 Eh
Sum of electronic and thermal Enthalpies -1372.606728 Eh
Sum of electronic and thermal Free Energies -1372.690233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0631 6.0550 2.0308 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8852 -177.6805 -151.7097 18.4943 -14.6065 16.4624

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