GENERAL INFO

Title: 000159297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1297.70321055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7887 -0.7217 1.2401 4.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4963 -147.0693 -165.3830 22.7514 -7.0766 4.7011

JOB |

Energies

Energy Value Units
SCF Done: -1297.70319509 Eh
Zero-point correction 0.325029 Eh
Thermal correction to Energy 0.349176 Eh
Thermal correction to Enthalpy 0.350120 Eh
Thermal correction to Gibbs Free Energy 0.270685 Eh
Sum of electronic and zero-point Energies -1297.378166 Eh
Sum of electronic and thermal Energies -1297.354019 Eh
Sum of electronic and thermal Enthalpies -1297.353075 Eh
Sum of electronic and thermal Free Energies -1297.432510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7702 -0.6413 -1.3503 4.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9921 -146.6343 -165.6426 -22.3470 -8.3725 -3.2747

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