GENERAL INFO

Title: 000160213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 O 6
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: -1527.23327707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7662 -1.5687 -6.1778 7.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1421 -180.2192 -182.7675 -10.9754 -14.5751 -13.0232

JOB |

Energies

Energy Value Units
SCF Done: -1527.23314095 Eh
Zero-point correction 0.383747 Eh
Thermal correction to Energy 0.409829 Eh
Thermal correction to Enthalpy 0.410773 Eh
Thermal correction to Gibbs Free Energy 0.327615 Eh
Sum of electronic and zero-point Energies -1526.849393 Eh
Sum of electronic and thermal Energies -1526.823312 Eh
Sum of electronic and thermal Enthalpies -1526.822368 Eh
Sum of electronic and thermal Free Energies -1526.905526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0419 5.2559 -3.2061 7.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6763 -174.6487 -188.9198 10.8572 -15.0257 11.6019

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