GENERAL INFO

Title: 000299675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O8
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: -1412.19667714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9955 -5.2199 -2.0981 5.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2515 -167.6107 -176.6768 17.7702 11.1078 -10.9445

JOB |

Energies

Energy Value Units
SCF Done: -1412.19663845 Eh
Zero-point correction 0.371774 Eh
Thermal correction to Energy 0.398014 Eh
Thermal correction to Enthalpy 0.398959 Eh
Thermal correction to Gibbs Free Energy 0.315192 Eh
Sum of electronic and zero-point Energies -1411.824864 Eh
Sum of electronic and thermal Energies -1411.798624 Eh
Sum of electronic and thermal Enthalpies -1411.797680 Eh
Sum of electronic and thermal Free Energies -1411.881446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 -5.4418 2.0597 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7562 -171.1836 -177.2009 -14.5599 8.2034 12.9948

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