GENERAL INFO

Title: 000190432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116421
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: -1295.49566436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 -2.4064 -0.0085 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7783 -151.4466 -152.1480 0.1562 -5.8426 -0.7399

JOB |

Energies

Energy Value Units
SCF Done: -1295.49564724 Eh
Zero-point correction 0.297725 Eh
Thermal correction to Energy 0.318312 Eh
Thermal correction to Enthalpy 0.319256 Eh
Thermal correction to Gibbs Free Energy 0.250278 Eh
Sum of electronic and zero-point Energies -1295.197922 Eh
Sum of electronic and thermal Energies -1295.177335 Eh
Sum of electronic and thermal Enthalpies -1295.176391 Eh
Sum of electronic and thermal Free Energies -1295.245369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 2.4067 0.0240 2.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6337 -151.1250 -152.2723 0.4042 6.3703 0.6314

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