GENERAL INFO

Title: 000274355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9F3O
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: -570.078483636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 2.3491 -0.6617 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2365 -53.5561 -50.6524 -1.5934 5.5241 1.5654

JOB |

Energies

Energy Value Units
SCF Done: -570.078479128 Eh
Zero-point correction 0.138371 Eh
Thermal correction to Energy 0.148748 Eh
Thermal correction to Enthalpy 0.149692 Eh
Thermal correction to Gibbs Free Energy 0.102206 Eh
Sum of electronic and zero-point Energies -569.940108 Eh
Sum of electronic and thermal Energies -569.929731 Eh
Sum of electronic and thermal Enthalpies -569.928787 Eh
Sum of electronic and thermal Free Energies -569.976273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4037 2.3549 0.6687 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2000 -53.5449 -50.7560 1.4409 5.6179 -1.5873

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