GENERAL INFO

Title: 000297575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10F8O3
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: -1676.34959846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0143 -2.4433 0.1125 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9230 -158.8550 -164.0917 12.0769 -3.2798 -1.1674

JOB |

Energies

Energy Value Units
SCF Done: -1676.34960803 Eh
Zero-point correction 0.239096 Eh
Thermal correction to Energy 0.264439 Eh
Thermal correction to Enthalpy 0.265383 Eh
Thermal correction to Gibbs Free Energy 0.180650 Eh
Sum of electronic and zero-point Energies -1676.110512 Eh
Sum of electronic and thermal Energies -1676.085169 Eh
Sum of electronic and thermal Enthalpies -1676.084225 Eh
Sum of electronic and thermal Free Energies -1676.168958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1153 2.2717 -0.0099 4.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7985 -157.9824 -164.4447 12.9719 -0.1143 -0.3274

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