GENERAL INFO

Title: 000273441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O7
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: -1299.05147016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0806 2.7987 -2.3687 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6697 -151.7830 -159.6849 9.3033 -1.0909 5.0043

JOB |

Energies

Energy Value Units
SCF Done: -1299.05144134 Eh
Zero-point correction 0.359023 Eh
Thermal correction to Energy 0.384264 Eh
Thermal correction to Enthalpy 0.385208 Eh
Thermal correction to Gibbs Free Energy 0.306042 Eh
Sum of electronic and zero-point Energies -1298.692418 Eh
Sum of electronic and thermal Energies -1298.667178 Eh
Sum of electronic and thermal Enthalpies -1298.666234 Eh
Sum of electronic and thermal Free Energies -1298.745399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3688 2.4706 -2.3406 4.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8345 -149.6107 -159.9136 10.0924 -2.0968 4.6689

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