GENERAL INFO

Title: 000180237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 O 11
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: -1904.16350634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 0.6416 -4.7012 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5668 -158.8933 -248.6827 -13.5166 8.6973 -3.9141

JOB |

Energies

Energy Value Units
SCF Done: -1904.16349990 Eh
Zero-point correction 0.420887 Eh
Thermal correction to Energy 0.456896 Eh
Thermal correction to Enthalpy 0.457840 Eh
Thermal correction to Gibbs Free Energy 0.344623 Eh
Sum of electronic and zero-point Energies -1903.742613 Eh
Sum of electronic and thermal Energies -1903.706604 Eh
Sum of electronic and thermal Enthalpies -1903.705660 Eh
Sum of electronic and thermal Free Energies -1903.818877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 0.9091 -4.6793 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7497 -162.3128 -248.4425 -20.6569 8.1658 3.2857

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