GENERAL INFO

Title: 000093396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 3 O 3
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: -678.700402465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5041 -1.5445 -1.3032 4.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3584 -59.3272 -58.8070 -6.3193 -6.4264 -1.4317

JOB |

Energies

Energy Value Units
SCF Done: -678.700401994 Eh
Zero-point correction 0.071635 Eh
Thermal correction to Energy 0.082213 Eh
Thermal correction to Enthalpy 0.083157 Eh
Thermal correction to Gibbs Free Energy 0.033960 Eh
Sum of electronic and zero-point Energies -678.628767 Eh
Sum of electronic and thermal Energies -678.618189 Eh
Sum of electronic and thermal Enthalpies -678.617245 Eh
Sum of electronic and thermal Free Energies -678.666442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5693 -1.8659 0.3743 4.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0210 -60.1647 -58.5250 7.9184 -3.2650 1.5188

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