GENERAL INFO

Title: 000293566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F6O3
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: -1324.63204308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7929 -2.9786 3.2558 9.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9782 -125.2235 -126.8695 2.6671 6.0457 -2.9530

JOB |

Energies

Energy Value Units
SCF Done: -1324.63208628 Eh
Zero-point correction 0.209084 Eh
Thermal correction to Energy 0.230899 Eh
Thermal correction to Enthalpy 0.231843 Eh
Thermal correction to Gibbs Free Energy 0.155543 Eh
Sum of electronic and zero-point Energies -1324.423003 Eh
Sum of electronic and thermal Energies -1324.401187 Eh
Sum of electronic and thermal Enthalpies -1324.400243 Eh
Sum of electronic and thermal Free Energies -1324.476543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4547 6.3251 1.1010 9.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4089 -121.4440 -127.7325 -5.5906 -7.9790 1.3327

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