GENERAL INFO

Title: 000263595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4F3NO3
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: -1076.41986302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6002 4.0664 -0.0013 6.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8977 -118.7432 -108.8163 0.5166 0.0013 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1076.41985979 Eh
Zero-point correction 0.141906 Eh
Thermal correction to Energy 0.156432 Eh
Thermal correction to Enthalpy 0.157376 Eh
Thermal correction to Gibbs Free Energy 0.100055 Eh
Sum of electronic and zero-point Energies -1076.277954 Eh
Sum of electronic and thermal Energies -1076.263428 Eh
Sum of electronic and thermal Enthalpies -1076.262483 Eh
Sum of electronic and thermal Free Energies -1076.319805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5834 4.0854 0.0013 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4960 -118.7496 -108.8163 -0.6251 0.0010 0.0029

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