GENERAL INFO

Title: 000071944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 8
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: -1332.57370433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2774 -1.0610 -1.3558 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6646 -159.3690 -155.4688 3.5974 1.7337 -9.2390

JOB |

Energies

Energy Value Units
SCF Done: -1332.57372146 Eh
Zero-point correction 0.292784 Eh
Thermal correction to Energy 0.316862 Eh
Thermal correction to Enthalpy 0.317806 Eh
Thermal correction to Gibbs Free Energy 0.233774 Eh
Sum of electronic and zero-point Energies -1332.280937 Eh
Sum of electronic and thermal Energies -1332.256859 Eh
Sum of electronic and thermal Enthalpies -1332.255915 Eh
Sum of electronic and thermal Free Energies -1332.339948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 -0.9757 1.4187 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8036 -157.7822 -156.9476 -5.4802 1.3702 9.5504

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