GENERAL INFO

Title: 000191742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 9
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: -1450.53345631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 3.4449 0.2358 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8836 -136.6946 -178.8771 6.4401 -11.1206 19.5443

JOB |

Energies

Energy Value Units
SCF Done: -1450.53345386 Eh
Zero-point correction 0.394061 Eh
Thermal correction to Energy 0.421384 Eh
Thermal correction to Enthalpy 0.422328 Eh
Thermal correction to Gibbs Free Energy 0.335300 Eh
Sum of electronic and zero-point Energies -1450.139393 Eh
Sum of electronic and thermal Energies -1450.112070 Eh
Sum of electronic and thermal Enthalpies -1450.111126 Eh
Sum of electronic and thermal Free Energies -1450.198154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 -3.8271 -0.7805 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4103 -139.7674 -175.4277 -19.7406 16.4857 -2.4325

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