GENERAL INFO

Title: 000008599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7
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: -1295.47872822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 -7.2362 -0.2648 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5489 -176.7508 -160.0180 -1.9272 6.4627 -0.2140

JOB |

Energies

Energy Value Units
SCF Done: -1295.47867252 Eh
Zero-point correction 0.292821 Eh
Thermal correction to Energy 0.315780 Eh
Thermal correction to Enthalpy 0.316724 Eh
Thermal correction to Gibbs Free Energy 0.236144 Eh
Sum of electronic and zero-point Energies -1295.185852 Eh
Sum of electronic and thermal Energies -1295.162893 Eh
Sum of electronic and thermal Enthalpies -1295.161949 Eh
Sum of electronic and thermal Free Energies -1295.242529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2283 0.5496 0.1512 7.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2181 -141.2126 -158.4522 -2.5665 -0.1527 8.4746

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