GENERAL INFO

Title: 000287034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8F3NO4
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: -849.508941714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8939 3.5096 2.2888 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4281 -79.9466 -72.4839 -1.0632 -0.5638 -1.2259

JOB |

Energies

Energy Value Units
SCF Done: -849.508969754 Eh
Zero-point correction 0.144105 Eh
Thermal correction to Energy 0.157737 Eh
Thermal correction to Enthalpy 0.158681 Eh
Thermal correction to Gibbs Free Energy 0.102770 Eh
Sum of electronic and zero-point Energies -849.364865 Eh
Sum of electronic and thermal Energies -849.351233 Eh
Sum of electronic and thermal Enthalpies -849.350288 Eh
Sum of electronic and thermal Free Energies -849.406199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0637 -3.5537 -2.1431 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4609 -80.3982 -72.6630 0.5761 0.9040 -1.1946

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