GENERAL INFO

Title: 000188010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 6
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: -1375.00206716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4001 -3.0653 -0.1751 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1129 -160.0773 -169.6183 -6.5333 -11.3589 -12.3228

JOB |

Energies

Energy Value Units
SCF Done: -1375.00200022 Eh
Zero-point correction 0.361268 Eh
Thermal correction to Energy 0.385093 Eh
Thermal correction to Enthalpy 0.386037 Eh
Thermal correction to Gibbs Free Energy 0.306859 Eh
Sum of electronic and zero-point Energies -1374.640732 Eh
Sum of electronic and thermal Energies -1374.616908 Eh
Sum of electronic and thermal Enthalpies -1374.615963 Eh
Sum of electronic and thermal Free Energies -1374.695141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3262 -2.7597 0.4623 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2708 -159.7422 -173.4123 2.6475 -6.8700 14.1341

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