GENERAL INFO

Title: 000158226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 13
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: -1865.27595655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3875 4.8803 -0.7438 8.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3921 -225.8658 -195.0002 -7.6632 4.4197 -1.0135

JOB |

Energies

Energy Value Units
SCF Done: -1865.27600374 Eh
Zero-point correction 0.423812 Eh
Thermal correction to Energy 0.458480 Eh
Thermal correction to Enthalpy 0.459424 Eh
Thermal correction to Gibbs Free Energy 0.354143 Eh
Sum of electronic and zero-point Energies -1864.852192 Eh
Sum of electronic and thermal Energies -1864.817524 Eh
Sum of electronic and thermal Enthalpies -1864.816580 Eh
Sum of electronic and thermal Free Energies -1864.921861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3696 -4.0710 2.8411 8.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7044 -222.7813 -198.8965 4.4063 -8.8914 11.0298

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