GENERAL INFO

Title: 000185648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 7
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: -1256.19685075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2923 1.5826 -0.2617 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5061 -133.0536 -156.3894 -0.2067 1.0584 2.0429

JOB |

Energies

Energy Value Units
SCF Done: -1256.19691203 Eh
Zero-point correction 0.270496 Eh
Thermal correction to Energy 0.289332 Eh
Thermal correction to Enthalpy 0.290276 Eh
Thermal correction to Gibbs Free Energy 0.223594 Eh
Sum of electronic and zero-point Energies -1255.926416 Eh
Sum of electronic and thermal Energies -1255.907580 Eh
Sum of electronic and thermal Enthalpies -1255.906636 Eh
Sum of electronic and thermal Free Energies -1255.973318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2917 -1.5933 -0.1925 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1433 -133.2516 -156.1506 -0.0928 -0.9732 -3.1267

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