GENERAL INFO

Title: 000018721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1409.91606674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6924 4.7390 -1.1482 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9447 -160.4671 -173.5044 -0.2086 5.5464 3.7038

JOB |

Energies

Energy Value Units
SCF Done: -1409.91606316 Eh
Zero-point correction 0.323397 Eh
Thermal correction to Energy 0.350843 Eh
Thermal correction to Enthalpy 0.351787 Eh
Thermal correction to Gibbs Free Energy 0.261635 Eh
Sum of electronic and zero-point Energies -1409.592666 Eh
Sum of electronic and thermal Energies -1409.565221 Eh
Sum of electronic and thermal Enthalpies -1409.564276 Eh
Sum of electronic and thermal Free Energies -1409.654429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6734 4.7506 -1.1112 4.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8526 -160.4534 -173.3858 -0.1086 5.0686 3.5346

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