GENERAL INFO

Title: 000146605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1300.18473326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3744 -2.8677 -0.3558 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7593 -153.5267 -149.5844 0.3165 -3.2202 -0.3541

JOB |

Energies

Energy Value Units
SCF Done: -1300.18476492 Eh
Zero-point correction 0.383285 Eh
Thermal correction to Energy 0.409940 Eh
Thermal correction to Enthalpy 0.410884 Eh
Thermal correction to Gibbs Free Energy 0.325592 Eh
Sum of electronic and zero-point Energies -1299.801479 Eh
Sum of electronic and thermal Energies -1299.774825 Eh
Sum of electronic and thermal Enthalpies -1299.773881 Eh
Sum of electronic and thermal Free Energies -1299.859173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3951 -2.8519 -0.3392 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7943 -152.9858 -149.9403 0.4219 -2.9342 -0.6170

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