GENERAL INFO

Title: 000294182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F6O3
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: -1325.87222552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3634 1.8013 -0.6902 9.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9450 -129.3690 -128.1502 -5.4861 9.1378 -1.8514

JOB |

Energies

Energy Value Units
SCF Done: -1325.87215869 Eh
Zero-point correction 0.232842 Eh
Thermal correction to Energy 0.254266 Eh
Thermal correction to Enthalpy 0.255210 Eh
Thermal correction to Gibbs Free Energy 0.181546 Eh
Sum of electronic and zero-point Energies -1325.639316 Eh
Sum of electronic and thermal Energies -1325.617893 Eh
Sum of electronic and thermal Enthalpies -1325.616949 Eh
Sum of electronic and thermal Free Energies -1325.690613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3465 -1.9644 -0.4257 9.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9498 -128.7353 -128.8193 -5.8874 -8.1614 1.8454

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