GENERAL INFO

Title: 000147387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 7
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: -1334.69015117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4083 -2.0722 0.4736 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2137 -159.3637 -163.4905 4.9672 -0.3222 2.8821

JOB |

Energies

Energy Value Units
SCF Done: -1334.69015378 Eh
Zero-point correction 0.320830 Eh
Thermal correction to Energy 0.346367 Eh
Thermal correction to Enthalpy 0.347311 Eh
Thermal correction to Gibbs Free Energy 0.263229 Eh
Sum of electronic and zero-point Energies -1334.369324 Eh
Sum of electronic and thermal Energies -1334.343787 Eh
Sum of electronic and thermal Enthalpies -1334.342842 Eh
Sum of electronic and thermal Free Energies -1334.426925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3900 2.0844 0.4343 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2672 -159.1874 -163.2755 4.8843 -1.0272 -3.0547

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