GENERAL INFO

Title: 000151611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99306
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: -1527.45160662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3966 -2.0552 -3.3156 4.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9523 -161.0936 -195.8083 -15.6304 -5.4519 4.1271

JOB |

Energies

Energy Value Units
SCF Done: -1527.45152448 Eh
Zero-point correction 0.401063 Eh
Thermal correction to Energy 0.427760 Eh
Thermal correction to Enthalpy 0.428704 Eh
Thermal correction to Gibbs Free Energy 0.342567 Eh
Sum of electronic and zero-point Energies -1527.050461 Eh
Sum of electronic and thermal Energies -1527.023764 Eh
Sum of electronic and thermal Enthalpies -1527.022820 Eh
Sum of electronic and thermal Free Energies -1527.108957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4273 2.6710 2.8186 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1601 -162.7975 -195.3239 15.5144 1.9119 -3.7834

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