GENERAL INFO

Title: 000196888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117436
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: -1374.18455217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9281 -0.1195 -2.5957 3.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9553 -175.3459 -164.7864 26.4278 8.2022 10.1482

JOB |

Energies

Energy Value Units
SCF Done: -1374.18458890 Eh
Zero-point correction 0.365904 Eh
Thermal correction to Energy 0.391983 Eh
Thermal correction to Enthalpy 0.392927 Eh
Thermal correction to Gibbs Free Energy 0.311097 Eh
Sum of electronic and zero-point Energies -1373.818685 Eh
Sum of electronic and thermal Energies -1373.792606 Eh
Sum of electronic and thermal Enthalpies -1373.791662 Eh
Sum of electronic and thermal Free Energies -1373.873492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9836 -0.2649 2.5214 3.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2611 -173.2728 -162.8294 -27.1383 -9.4405 10.5341

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