GENERAL INFO

Title: 000128448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1371.53875381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7488 0.1335 -0.4957 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3225 -182.4643 -160.3669 -5.0791 -2.4138 5.4052

JOB |

Energies

Energy Value Units
SCF Done: -1371.53873535 Eh
Zero-point correction 0.305841 Eh
Thermal correction to Energy 0.329429 Eh
Thermal correction to Enthalpy 0.330373 Eh
Thermal correction to Gibbs Free Energy 0.252303 Eh
Sum of electronic and zero-point Energies -1371.232895 Eh
Sum of electronic and thermal Energies -1371.209306 Eh
Sum of electronic and thermal Enthalpies -1371.208362 Eh
Sum of electronic and thermal Free Energies -1371.286432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7780 -0.2628 -0.1762 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4769 -183.0328 -158.9970 -5.0089 2.2593 -3.6931

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