GENERAL INFO

Title: 000216283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O9
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: -1451.72580179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1651 -1.7716 -9.4746 13.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7350 -158.5080 -182.2285 7.3614 8.4848 -4.7322

JOB |

Energies

Energy Value Units
SCF Done: -1451.72582030 Eh
Zero-point correction 0.415242 Eh
Thermal correction to Energy 0.442061 Eh
Thermal correction to Enthalpy 0.443005 Eh
Thermal correction to Gibbs Free Energy 0.358476 Eh
Sum of electronic and zero-point Energies -1451.310579 Eh
Sum of electronic and thermal Energies -1451.283760 Eh
Sum of electronic and thermal Enthalpies -1451.282816 Eh
Sum of electronic and thermal Free Energies -1451.367344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9880 3.2227 -9.2607 13.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8330 -160.5772 -180.2661 9.3650 -9.8844 8.4356

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