GENERAL INFO

Title: 000067885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 6 N 1 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: -956.340973003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.6980 -0.0023 2.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0611 -79.8478 -70.0874 0.0000 -0.0018 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -956.340973003 Eh
Zero-point correction 0.060422 Eh
Thermal correction to Energy 0.072920 Eh
Thermal correction to Enthalpy 0.073864 Eh
Thermal correction to Gibbs Free Energy 0.017241 Eh
Sum of electronic and zero-point Energies -956.280551 Eh
Sum of electronic and thermal Energies -956.268053 Eh
Sum of electronic and thermal Enthalpies -956.267109 Eh
Sum of electronic and thermal Free Energies -956.323732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6980 -0.0014 2.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0611 -80.1886 -70.0874 -0.0001 -0.0022 -0.0008

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