GENERAL INFO

Title: 000179967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1296.71470944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 0.0159 0.5476 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6234 -135.5451 -156.8485 -6.5549 -0.7457 12.7810

JOB |

Energies

Energy Value Units
SCF Done: -1296.71463262 Eh
Zero-point correction 0.320594 Eh
Thermal correction to Energy 0.342416 Eh
Thermal correction to Enthalpy 0.343360 Eh
Thermal correction to Gibbs Free Energy 0.271761 Eh
Sum of electronic and zero-point Energies -1296.394039 Eh
Sum of electronic and thermal Energies -1296.372217 Eh
Sum of electronic and thermal Enthalpies -1296.371272 Eh
Sum of electronic and thermal Free Energies -1296.442872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5527 -0.1195 0.4907 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3004 -135.5715 -156.3721 -4.6054 0.9228 -13.1352

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