GENERAL INFO

Title: 000067913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5 O 2
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: -765.017328997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6802 0.2804 2.7821 3.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9248 -54.3040 -55.2282 1.2149 5.9552 0.3610

JOB |

Energies

Energy Value Units
SCF Done: -765.017353424 Eh
Zero-point correction 0.068001 Eh
Thermal correction to Energy 0.078674 Eh
Thermal correction to Enthalpy 0.079618 Eh
Thermal correction to Gibbs Free Energy 0.031450 Eh
Sum of electronic and zero-point Energies -764.949353 Eh
Sum of electronic and thermal Energies -764.938680 Eh
Sum of electronic and thermal Enthalpies -764.937736 Eh
Sum of electronic and thermal Free Energies -764.985903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8449 0.1633 -2.6235 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2753 -54.5685 -55.9983 -1.1474 5.5463 0.5032

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