GENERAL INFO

Title: 000298276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O7
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: -1299.07212971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9229 3.1392 -0.6051 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3201 -131.9795 -162.8109 -0.7550 -1.4886 3.3345

JOB |

Energies

Energy Value Units
SCF Done: -1299.07208304 Eh
Zero-point correction 0.365783 Eh
Thermal correction to Energy 0.389926 Eh
Thermal correction to Enthalpy 0.390870 Eh
Thermal correction to Gibbs Free Energy 0.308509 Eh
Sum of electronic and zero-point Energies -1298.706300 Eh
Sum of electronic and thermal Energies -1298.682158 Eh
Sum of electronic and thermal Enthalpies -1298.681213 Eh
Sum of electronic and thermal Free Energies -1298.763574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2663 2.8260 -0.3273 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2809 -154.5614 -160.4632 -0.1110 -8.1856 -2.3864

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