GENERAL INFO

Title: 000136214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 F 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: -454.470084508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3008 0.1279 -0.0624 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4195 -38.1947 -42.4826 -0.1137 -0.0759 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -454.470064077 Eh
Zero-point correction 0.082550 Eh
Thermal correction to Energy 0.089953 Eh
Thermal correction to Enthalpy 0.090897 Eh
Thermal correction to Gibbs Free Energy 0.050731 Eh
Sum of electronic and zero-point Energies -454.387514 Eh
Sum of electronic and thermal Energies -454.380111 Eh
Sum of electronic and thermal Enthalpies -454.379167 Eh
Sum of electronic and thermal Free Energies -454.419333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2827 0.3745 0.0015 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2893 -37.9594 -42.7143 0.0275 -0.0021 0.0006

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