GENERAL INFO

Title: 000272656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22O8
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: -1755.92700436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 -2.9216 12.5511 12.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5012 -197.4199 -223.2084 -8.0505 -26.1411 3.3053

JOB |

Energies

Energy Value Units
SCF Done: -1755.92696703 Eh
Zero-point correction 0.444501 Eh
Thermal correction to Energy 0.478337 Eh
Thermal correction to Enthalpy 0.479281 Eh
Thermal correction to Gibbs Free Energy 0.376086 Eh
Sum of electronic and zero-point Energies -1755.482466 Eh
Sum of electronic and thermal Energies -1755.448630 Eh
Sum of electronic and thermal Enthalpies -1755.447686 Eh
Sum of electronic and thermal Free Energies -1755.550881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2010 -1.8742 -12.4183 12.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2197 -201.6567 -222.7217 1.2991 -28.0841 10.2613

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