GENERAL INFO

Title: 000265390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6F3NO
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: -584.849852259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 -0.5800 2.2801 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6134 -53.0465 -48.3195 2.1964 -3.0372 -0.3225

JOB |

Energies

Energy Value Units
SCF Done: -584.849854287 Eh
Zero-point correction 0.103084 Eh
Thermal correction to Energy 0.112235 Eh
Thermal correction to Enthalpy 0.113179 Eh
Thermal correction to Gibbs Free Energy 0.068747 Eh
Sum of electronic and zero-point Energies -584.746770 Eh
Sum of electronic and thermal Energies -584.737619 Eh
Sum of electronic and thermal Enthalpies -584.736675 Eh
Sum of electronic and thermal Free Energies -584.781108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9623 2.0038 -0.6962 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0686 -49.7772 -51.1615 -3.2387 0.0786 -3.0703

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