GENERAL INFO

Title: 000193042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O6
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: -1225.04818703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 -0.0926 -1.4597 2.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3282 -159.6427 -156.1592 4.9170 -10.3967 -1.5689

JOB |

Energies

Energy Value Units
SCF Done: -1225.04822814 Eh
Zero-point correction 0.381550 Eh
Thermal correction to Energy 0.406244 Eh
Thermal correction to Enthalpy 0.407188 Eh
Thermal correction to Gibbs Free Energy 0.322565 Eh
Sum of electronic and zero-point Energies -1224.666678 Eh
Sum of electronic and thermal Energies -1224.641985 Eh
Sum of electronic and thermal Enthalpies -1224.641040 Eh
Sum of electronic and thermal Free Energies -1224.725663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6036 -0.2456 -1.4306 2.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2531 -160.1108 -155.7835 3.0050 -11.0155 -0.8484

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