GENERAL INFO

Title: 000276851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H16O8
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: -1638.19882491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6373 1.6992 9.9060 10.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5421 -171.3163 -214.7351 -28.4787 17.9047 -26.9518

JOB |

Energies

Energy Value Units
SCF Done: -1638.19875603 Eh
Zero-point correction 0.361158 Eh
Thermal correction to Energy 0.390392 Eh
Thermal correction to Enthalpy 0.391336 Eh
Thermal correction to Gibbs Free Energy 0.299785 Eh
Sum of electronic and zero-point Energies -1637.837598 Eh
Sum of electronic and thermal Energies -1637.808364 Eh
Sum of electronic and thermal Enthalpies -1637.807420 Eh
Sum of electronic and thermal Free Energies -1637.898971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0965 2.1520 -9.6820 10.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8278 -178.2277 -210.0541 25.8534 22.9903 29.3221

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