GENERAL INFO

Title: 000126118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 8
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: -1374.27097899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0525 0.8014 2.0807 3.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9576 -157.0382 -159.0794 -17.0392 -3.5733 -2.2373

JOB |

Energies

Energy Value Units
SCF Done: -1374.27090106 Eh
Zero-point correction 0.365344 Eh
Thermal correction to Energy 0.391607 Eh
Thermal correction to Enthalpy 0.392551 Eh
Thermal correction to Gibbs Free Energy 0.307918 Eh
Sum of electronic and zero-point Energies -1373.905557 Eh
Sum of electronic and thermal Energies -1373.879294 Eh
Sum of electronic and thermal Enthalpies -1373.878350 Eh
Sum of electronic and thermal Free Energies -1373.962983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0577 -0.6900 -2.1128 3.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5035 -158.6330 -158.9748 18.0721 3.3366 -2.0969

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