GENERAL INFO

Title: 000136275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 4 N 1
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: -568.424503606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4927 -0.1781 1.9319 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8459 -47.1531 -40.9748 2.2081 -2.3191 -1.3302

JOB |

Energies

Energy Value Units
SCF Done: -568.424504530 Eh
Zero-point correction 0.040265 Eh
Thermal correction to Energy 0.047935 Eh
Thermal correction to Enthalpy 0.048879 Eh
Thermal correction to Gibbs Free Energy 0.007364 Eh
Sum of electronic and zero-point Energies -568.384239 Eh
Sum of electronic and thermal Energies -568.376569 Eh
Sum of electronic and thermal Enthalpies -568.375625 Eh
Sum of electronic and thermal Free Energies -568.417140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 0.1790 -1.9211 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7003 -47.3062 -41.0423 -2.3892 2.2907 -1.2993

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