GENERAL INFO

Title: 000146680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78551
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: -1296.48646291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6611 0.9153 -1.7113 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0112 -163.9276 -176.5304 2.8260 6.4244 3.5823

JOB |

Energies

Energy Value Units
SCF Done: -1296.48646344 Eh
Zero-point correction 0.300574 Eh
Thermal correction to Energy 0.323817 Eh
Thermal correction to Enthalpy 0.324761 Eh
Thermal correction to Gibbs Free Energy 0.247326 Eh
Sum of electronic and zero-point Energies -1296.185890 Eh
Sum of electronic and thermal Energies -1296.162646 Eh
Sum of electronic and thermal Enthalpies -1296.161702 Eh
Sum of electronic and thermal Free Energies -1296.239138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6633 -1.7214 -0.8845 5.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1137 -176.3888 -163.7762 6.1004 -2.9838 -3.2608

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