GENERAL INFO

Title: 000135853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 8
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: -1372.98828867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5183 -0.0006 0.0009 0.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6737 -160.5076 -206.5350 0.1692 0.0199 -10.4796

JOB |

Energies

Energy Value Units
SCF Done: -1372.98812848 Eh
Zero-point correction 0.339392 Eh
Thermal correction to Energy 0.367212 Eh
Thermal correction to Enthalpy 0.368156 Eh
Thermal correction to Gibbs Free Energy 0.276700 Eh
Sum of electronic and zero-point Energies -1372.648736 Eh
Sum of electronic and thermal Energies -1372.620916 Eh
Sum of electronic and thermal Enthalpies -1372.619972 Eh
Sum of electronic and thermal Free Energies -1372.711428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0056 0.5160 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6146 -158.4390 -142.5563 -3.1814 -0.0541 -0.0295

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