GENERAL INFO

Title: 000187351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 O 7
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: -1527.45429813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5666 0.7773 -0.4805 1.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7854 -186.6010 -188.0734 8.9232 -1.6847 13.6166

JOB |

Energies

Energy Value Units
SCF Done: -1527.45424803 Eh
Zero-point correction 0.402085 Eh
Thermal correction to Energy 0.428413 Eh
Thermal correction to Enthalpy 0.429358 Eh
Thermal correction to Gibbs Free Energy 0.345297 Eh
Sum of electronic and zero-point Energies -1527.052163 Eh
Sum of electronic and thermal Energies -1527.025835 Eh
Sum of electronic and thermal Enthalpies -1527.024890 Eh
Sum of electronic and thermal Free Energies -1527.108951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5926 0.1657 0.8499 1.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9338 -174.2118 -201.2060 -3.6147 -5.9051 -0.9552

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