GENERAL INFO

Title: 000125724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1371.85487957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0554 0.1786 0.3990 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0178 -181.9763 -154.7374 -13.7552 -0.7885 11.4377

JOB |

Energies

Energy Value Units
SCF Done: -1371.85491922 Eh
Zero-point correction 0.321767 Eh
Thermal correction to Energy 0.345933 Eh
Thermal correction to Enthalpy 0.346877 Eh
Thermal correction to Gibbs Free Energy 0.269279 Eh
Sum of electronic and zero-point Energies -1371.533152 Eh
Sum of electronic and thermal Energies -1371.508986 Eh
Sum of electronic and thermal Enthalpies -1371.508042 Eh
Sum of electronic and thermal Free Energies -1371.585640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0681 -0.0719 -0.2713 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8168 -184.3742 -152.9461 12.7113 1.3232 8.0817

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