GENERAL INFO

Title: 000249095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O8
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: -1377.80179439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1573 0.9834 -0.7233 3.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4415 -152.8747 -160.1708 -16.4376 -3.7354 -1.1430

JOB |

Energies

Energy Value Units
SCF Done: -1377.80180276 Eh
Zero-point correction 0.431557 Eh
Thermal correction to Energy 0.459269 Eh
Thermal correction to Enthalpy 0.460214 Eh
Thermal correction to Gibbs Free Energy 0.371627 Eh
Sum of electronic and zero-point Energies -1377.370246 Eh
Sum of electronic and thermal Energies -1377.342533 Eh
Sum of electronic and thermal Enthalpies -1377.341589 Eh
Sum of electronic and thermal Free Energies -1377.430176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 -2.5515 1.4232 3.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4534 -175.2034 -159.5264 8.3757 0.0760 0.6939

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