GENERAL INFO

Title: 000158608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96985
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: -1296.71574343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4177 2.9418 -3.3286 4.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3626 -160.7033 -165.7979 34.4290 14.2257 2.4472

JOB |

Energies

Energy Value Units
SCF Done: -1296.71573282 Eh
Zero-point correction 0.316729 Eh
Thermal correction to Energy 0.340585 Eh
Thermal correction to Enthalpy 0.341529 Eh
Thermal correction to Gibbs Free Energy 0.261273 Eh
Sum of electronic and zero-point Energies -1296.399004 Eh
Sum of electronic and thermal Energies -1296.375148 Eh
Sum of electronic and thermal Enthalpies -1296.374204 Eh
Sum of electronic and thermal Free Energies -1296.454460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5427 -3.2445 -2.9721 4.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4360 -163.3076 -164.6755 30.8197 -18.3056 -2.6857

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