GENERAL INFO

Title: 000025102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 7
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: -1297.93343272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7482 -6.1646 -3.4457 7.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8379 -160.0949 -156.2246 4.8864 -0.6893 0.8622

JOB |

Energies

Energy Value Units
SCF Done: -1297.93341324 Eh
Zero-point correction 0.338292 Eh
Thermal correction to Energy 0.362582 Eh
Thermal correction to Enthalpy 0.363526 Eh
Thermal correction to Gibbs Free Energy 0.282726 Eh
Sum of electronic and zero-point Energies -1297.595122 Eh
Sum of electronic and thermal Energies -1297.570831 Eh
Sum of electronic and thermal Enthalpies -1297.569887 Eh
Sum of electronic and thermal Free Energies -1297.650687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9392 6.9868 0.5988 7.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3908 -159.1863 -158.3767 5.2813 2.5602 -1.5942

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