GENERAL INFO

Title: 000243723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O7
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: -1414.38667937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5788 -0.2207 1.6603 4.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9798 -172.6201 -152.8390 -11.9676 -1.4612 -9.2239

JOB |

Energies

Energy Value Units
SCF Done: -1414.38667391 Eh
Zero-point correction 0.401474 Eh
Thermal correction to Energy 0.428870 Eh
Thermal correction to Enthalpy 0.429815 Eh
Thermal correction to Gibbs Free Energy 0.343554 Eh
Sum of electronic and zero-point Energies -1413.985200 Eh
Sum of electronic and thermal Energies -1413.957804 Eh
Sum of electronic and thermal Enthalpies -1413.956859 Eh
Sum of electronic and thermal Free Energies -1414.043120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5965 -0.1810 -1.6164 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2993 -176.6269 -149.2380 11.5103 -1.8760 -2.1239

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