GENERAL INFO

Title: 000261963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10F3NO3
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: -1004.01487971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6998 1.0775 -0.0001 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0265 -103.5121 -104.5629 21.0097 0.0058 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1004.01489372 Eh
Zero-point correction 0.197215 Eh
Thermal correction to Energy 0.214582 Eh
Thermal correction to Enthalpy 0.215526 Eh
Thermal correction to Gibbs Free Energy 0.148398 Eh
Sum of electronic and zero-point Energies -1003.817678 Eh
Sum of electronic and thermal Energies -1003.800312 Eh
Sum of electronic and thermal Enthalpies -1003.799367 Eh
Sum of electronic and thermal Free Energies -1003.866496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 1.1597 0.0001 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3069 -104.7124 -104.5631 -20.8822 0.0005 -0.0010

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