GENERAL INFO

Title: 000117150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 6
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: -1296.53114273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2206 0.9914 -3.5352 5.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4113 -160.1588 -158.9717 -2.7112 7.7625 6.9440

JOB |

Energies

Energy Value Units
SCF Done: -1296.53100585 Eh
Zero-point correction 0.304894 Eh
Thermal correction to Energy 0.326589 Eh
Thermal correction to Enthalpy 0.327533 Eh
Thermal correction to Gibbs Free Energy 0.254003 Eh
Sum of electronic and zero-point Energies -1296.226112 Eh
Sum of electronic and thermal Energies -1296.204417 Eh
Sum of electronic and thermal Enthalpies -1296.203473 Eh
Sum of electronic and thermal Free Energies -1296.277003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2739 3.2829 1.4995 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7643 -155.8243 -162.3141 -6.9362 -5.3208 -5.7710

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