GENERAL INFO

Title: 000249972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NO4
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: -1153.95038537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4590 -5.3524 -0.8554 8.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5707 -131.6609 -118.8023 -14.8461 1.9334 -1.7673

JOB |

Energies

Energy Value Units
SCF Done: -1153.95039935 Eh
Zero-point correction 0.188832 Eh
Thermal correction to Energy 0.206185 Eh
Thermal correction to Enthalpy 0.207129 Eh
Thermal correction to Gibbs Free Energy 0.141296 Eh
Sum of electronic and zero-point Energies -1153.761567 Eh
Sum of electronic and thermal Energies -1153.744215 Eh
Sum of electronic and thermal Enthalpies -1153.743270 Eh
Sum of electronic and thermal Free Energies -1153.809103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8130 -4.5525 -1.9903 8.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1405 -133.0339 -119.8953 -13.4804 -1.0580 -3.7762

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