GENERAL INFO

Title: 000274400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4F3NO
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: -583.679063143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8200 3.9560 -1.4777 4.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1798 -47.1633 -51.6137 0.8816 -2.6982 -0.9011

JOB |

Energies

Energy Value Units
SCF Done: -583.679068148 Eh
Zero-point correction 0.079003 Eh
Thermal correction to Energy 0.088444 Eh
Thermal correction to Enthalpy 0.089388 Eh
Thermal correction to Gibbs Free Energy 0.044785 Eh
Sum of electronic and zero-point Energies -583.600065 Eh
Sum of electronic and thermal Energies -583.590624 Eh
Sum of electronic and thermal Enthalpies -583.589680 Eh
Sum of electronic and thermal Free Energies -583.634284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 4.1714 1.3327 4.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2866 -47.9214 -51.5734 -2.9478 -2.7558 0.4259

Report data Creative Commons License
This HTML file Creative Commons License