GENERAL INFO

Title: 000173625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 2 O 9
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: -1608.43407830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0707 -0.2423 -0.1497 2.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0402 -156.5893 -175.3331 -24.8050 -17.3869 4.4131

JOB |

Energies

Energy Value Units
SCF Done: -1608.43398034 Eh
Zero-point correction 0.325556 Eh
Thermal correction to Energy 0.352219 Eh
Thermal correction to Enthalpy 0.353164 Eh
Thermal correction to Gibbs Free Energy 0.267322 Eh
Sum of electronic and zero-point Energies -1608.108425 Eh
Sum of electronic and thermal Energies -1608.081761 Eh
Sum of electronic and thermal Enthalpies -1608.080817 Eh
Sum of electronic and thermal Free Energies -1608.166658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0646 -0.0337 0.3252 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5953 -161.5976 -173.2248 25.4087 -16.1922 -1.9871

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