GENERAL INFO

Title: 000151095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 O 9
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: -1637.31552297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -4.3515 -5.3209 6.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2023 -176.9678 -205.4315 0.0082 -0.0071 2.4225

JOB |

Energies

Energy Value Units
SCF Done: -1637.31551049 Eh
Zero-point correction 0.352807 Eh
Thermal correction to Energy 0.382483 Eh
Thermal correction to Enthalpy 0.383427 Eh
Thermal correction to Gibbs Free Energy 0.288517 Eh
Sum of electronic and zero-point Energies -1636.962704 Eh
Sum of electronic and thermal Energies -1636.933028 Eh
Sum of electronic and thermal Enthalpies -1636.932084 Eh
Sum of electronic and thermal Free Energies -1637.026994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.9608 -5.6180 6.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2043 -177.5469 -205.4783 0.0106 -0.0178 4.1769

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