GENERAL INFO

Title: 000188976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 6
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: -1225.04552163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9363 1.2358 -0.6942 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2631 -147.2538 -148.5939 11.3451 -21.0378 0.4348

JOB |

Energies

Energy Value Units
SCF Done: -1225.04546950 Eh
Zero-point correction 0.378222 Eh
Thermal correction to Energy 0.404659 Eh
Thermal correction to Enthalpy 0.405603 Eh
Thermal correction to Gibbs Free Energy 0.318544 Eh
Sum of electronic and zero-point Energies -1224.667247 Eh
Sum of electronic and thermal Energies -1224.640811 Eh
Sum of electronic and thermal Enthalpies -1224.639866 Eh
Sum of electronic and thermal Free Energies -1224.726926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 1.1041 -1.0700 2.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5560 -146.4638 -146.5146 5.2237 -22.8251 -1.3844

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