GENERAL INFO

Title: 000156197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1562.36021931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 -0.3062 -4.6470 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3375 -160.3887 -186.0881 8.0584 9.2081 -3.9797

JOB |

Energies

Energy Value Units
SCF Done: -1562.36028746 Eh
Zero-point correction 0.366224 Eh
Thermal correction to Energy 0.393820 Eh
Thermal correction to Enthalpy 0.394765 Eh
Thermal correction to Gibbs Free Energy 0.308826 Eh
Sum of electronic and zero-point Energies -1561.994063 Eh
Sum of electronic and thermal Energies -1561.966467 Eh
Sum of electronic and thermal Enthalpies -1561.965523 Eh
Sum of electronic and thermal Free Energies -1562.051462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 -0.3667 -4.6611 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9798 -158.3458 -185.2396 7.6149 10.3030 -2.3544

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