GENERAL INFO

Title: 000131171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75329
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: -1296.72978542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0549 1.3828 1.5627 5.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3876 -171.2917 -155.8864 -5.8348 -6.2510 1.5080

JOB |

Energies

Energy Value Units
SCF Done: -1296.72979360 Eh
Zero-point correction 0.319952 Eh
Thermal correction to Energy 0.341760 Eh
Thermal correction to Enthalpy 0.342704 Eh
Thermal correction to Gibbs Free Energy 0.270579 Eh
Sum of electronic and zero-point Energies -1296.409841 Eh
Sum of electronic and thermal Energies -1296.388034 Eh
Sum of electronic and thermal Enthalpies -1296.387090 Eh
Sum of electronic and thermal Free Energies -1296.459215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0509 1.4440 1.5205 5.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4185 -171.2618 -156.0541 -5.9321 -5.7699 1.8210

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