GENERAL INFO

Title: 000296553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F3NO2
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: -1006.12409240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8754 2.1322 0.8274 6.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5542 -101.2632 -112.6851 5.9298 -0.7667 -1.0877

JOB |

Energies

Energy Value Units
SCF Done: -1006.12414249 Eh
Zero-point correction 0.225761 Eh
Thermal correction to Energy 0.243808 Eh
Thermal correction to Enthalpy 0.244752 Eh
Thermal correction to Gibbs Free Energy 0.177873 Eh
Sum of electronic and zero-point Energies -1005.898382 Eh
Sum of electronic and thermal Energies -1005.880335 Eh
Sum of electronic and thermal Enthalpies -1005.879391 Eh
Sum of electronic and thermal Free Energies -1005.946269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1943 -1.0995 -0.4109 6.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0175 -103.1069 -112.3041 -5.7995 0.6351 -1.1293

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