GENERAL INFO

Title: 000244560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9F3O2
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: -797.427132143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7357 1.0937 1.0957 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5616 -77.4698 -81.8544 -4.8612 10.9255 -4.5609

JOB |

Energies

Energy Value Units
SCF Done: -797.427123438 Eh
Zero-point correction 0.164922 Eh
Thermal correction to Energy 0.178364 Eh
Thermal correction to Enthalpy 0.179308 Eh
Thermal correction to Gibbs Free Energy 0.123843 Eh
Sum of electronic and zero-point Energies -797.262201 Eh
Sum of electronic and thermal Energies -797.248760 Eh
Sum of electronic and thermal Enthalpies -797.247816 Eh
Sum of electronic and thermal Free Energies -797.303281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 -1.0934 -1.0910 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6981 -77.9510 -81.8489 4.5517 -10.7849 -4.3956

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