GENERAL INFO

Title: 000114909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1414.39357787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4238 2.8304 1.0472 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6122 -169.6936 -171.7281 0.0882 -5.7338 -10.8825

JOB |

Energies

Energy Value Units
SCF Done: -1414.39348217 Eh
Zero-point correction 0.400861 Eh
Thermal correction to Energy 0.428249 Eh
Thermal correction to Enthalpy 0.429194 Eh
Thermal correction to Gibbs Free Energy 0.343848 Eh
Sum of electronic and zero-point Energies -1413.992621 Eh
Sum of electronic and thermal Energies -1413.965233 Eh
Sum of electronic and thermal Enthalpies -1413.964289 Eh
Sum of electronic and thermal Free Energies -1414.049634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3708 2.6474 -1.5697 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5301 -165.6506 -175.8110 -0.8245 -5.7187 9.6791

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