GENERAL INFO

Title: 000273437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O8
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: -1374.17490164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6094 -4.3154 -2.7226 5.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5755 -157.8766 -166.0192 -0.5724 -4.8528 -0.0984

JOB |

Energies

Energy Value Units
SCF Done: -1374.17489627 Eh
Zero-point correction 0.360492 Eh
Thermal correction to Energy 0.387963 Eh
Thermal correction to Enthalpy 0.388907 Eh
Thermal correction to Gibbs Free Energy 0.302895 Eh
Sum of electronic and zero-point Energies -1373.814405 Eh
Sum of electronic and thermal Energies -1373.786933 Eh
Sum of electronic and thermal Enthalpies -1373.785989 Eh
Sum of electronic and thermal Free Energies -1373.872001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 -4.5124 -2.4516 5.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3925 -158.2433 -166.8883 -0.5676 -3.4165 -1.1465

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