GENERAL INFO

Title: 000254104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157860
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: -1375.11077831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0946 -5.0123 -0.6237 6.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5568 -167.2306 -164.7906 19.9518 3.2740 -4.3872

JOB |

Energies

Energy Value Units
SCF Done: -1375.11068277 Eh
Zero-point correction 0.373450 Eh
Thermal correction to Energy 0.400224 Eh
Thermal correction to Enthalpy 0.401168 Eh
Thermal correction to Gibbs Free Energy 0.314960 Eh
Sum of electronic and zero-point Energies -1374.737233 Eh
Sum of electronic and thermal Energies -1374.710459 Eh
Sum of electronic and thermal Enthalpies -1374.709515 Eh
Sum of electronic and thermal Free Energies -1374.795723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7921 -5.2648 0.4262 6.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8096 -169.7902 -163.3356 18.0111 1.5511 -3.0008

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