GENERAL INFO

Title: 000289171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O7
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: -1375.13196844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3409 -0.0540 -0.9221 1.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3353 -150.1766 -161.6331 -4.1745 5.2628 -0.8290

JOB |

Energies

Energy Value Units
SCF Done: -1375.13193697 Eh
Zero-point correction 0.371960 Eh
Thermal correction to Energy 0.399971 Eh
Thermal correction to Enthalpy 0.400916 Eh
Thermal correction to Gibbs Free Energy 0.306349 Eh
Sum of electronic and zero-point Energies -1374.759977 Eh
Sum of electronic and thermal Energies -1374.731966 Eh
Sum of electronic and thermal Enthalpies -1374.731021 Eh
Sum of electronic and thermal Free Energies -1374.825588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0625 1.0282 0.6833 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1017 -151.2403 -162.7798 -3.4287 -0.6546 1.8726

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