GENERAL INFO

Title: 000185819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 12
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: -1866.21581739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 0.9786 8.8195 9.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0783 -238.9575 -211.6115 -12.2435 -15.2040 -24.1103

JOB |

Energies

Energy Value Units
SCF Done: -1866.21565499 Eh
Zero-point correction 0.432703 Eh
Thermal correction to Energy 0.466526 Eh
Thermal correction to Enthalpy 0.467470 Eh
Thermal correction to Gibbs Free Energy 0.361189 Eh
Sum of electronic and zero-point Energies -1865.782952 Eh
Sum of electronic and thermal Energies -1865.749129 Eh
Sum of electronic and thermal Enthalpies -1865.748185 Eh
Sum of electronic and thermal Free Energies -1865.854466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0428 -8.6510 0.8934 9.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8842 -211.3679 -238.6237 19.3983 -9.5008 24.0192

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