GENERAL INFO

Title: 000274345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F3N2O3
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: -1097.24787942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2947 1.8573 -4.0523 5.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8852 -114.0254 -118.1928 -3.3636 11.0263 -5.5266

JOB |

Energies

Energy Value Units
SCF Done: -1097.24786599 Eh
Zero-point correction 0.215051 Eh
Thermal correction to Energy 0.234786 Eh
Thermal correction to Enthalpy 0.235730 Eh
Thermal correction to Gibbs Free Energy 0.162579 Eh
Sum of electronic and zero-point Energies -1097.032815 Eh
Sum of electronic and thermal Energies -1097.013080 Eh
Sum of electronic and thermal Enthalpies -1097.012136 Eh
Sum of electronic and thermal Free Energies -1097.085287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 -3.6680 2.1991 5.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2409 -107.1403 -120.6258 8.8327 -6.1447 -2.0189

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