GENERAL INFO

Title: 000183757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113124
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: -1296.47395724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9756 -0.7657 -1.5756 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0835 -161.7699 -170.4289 10.7628 18.6797 6.2783

JOB |

Energies

Energy Value Units
SCF Done: -1296.47394299 Eh
Zero-point correction 0.301040 Eh
Thermal correction to Energy 0.324633 Eh
Thermal correction to Enthalpy 0.325577 Eh
Thermal correction to Gibbs Free Energy 0.247648 Eh
Sum of electronic and zero-point Energies -1296.172903 Eh
Sum of electronic and thermal Energies -1296.149310 Eh
Sum of electronic and thermal Enthalpies -1296.148366 Eh
Sum of electronic and thermal Free Energies -1296.226295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0694 1.4140 -0.7094 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8668 -172.2538 -162.0309 -15.6933 10.5046 -5.5917

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