GENERAL INFO

Title: 000220636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6F3NO3
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: -735.121288601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6645 -0.9730 0.5935 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1131 -57.2724 -64.2781 -5.9495 -2.2247 3.6652

JOB |

Energies

Energy Value Units
SCF Done: -735.121250631 Eh
Zero-point correction 0.111008 Eh
Thermal correction to Energy 0.122608 Eh
Thermal correction to Enthalpy 0.123552 Eh
Thermal correction to Gibbs Free Energy 0.072594 Eh
Sum of electronic and zero-point Energies -735.010243 Eh
Sum of electronic and thermal Energies -734.998643 Eh
Sum of electronic and thermal Enthalpies -734.997699 Eh
Sum of electronic and thermal Free Energies -735.048657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6828 0.8326 0.7379 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5051 -56.1265 -65.4300 -6.1057 1.1165 -2.2480

Report data Creative Commons License
This HTML file Creative Commons License