GENERAL INFO

Title: 000089107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 F 3 N 1 O 1
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: -1353.50937035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9935 2.3241 -2.2986 6.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4171 -108.0799 -110.3258 0.8536 1.5846 -1.9772

JOB |

Energies

Energy Value Units
SCF Done: -1353.50938411 Eh
Zero-point correction 0.231493 Eh
Thermal correction to Energy 0.248395 Eh
Thermal correction to Enthalpy 0.249340 Eh
Thermal correction to Gibbs Free Energy 0.186157 Eh
Sum of electronic and zero-point Energies -1353.277891 Eh
Sum of electronic and thermal Energies -1353.260989 Eh
Sum of electronic and thermal Enthalpies -1353.260044 Eh
Sum of electronic and thermal Free Energies -1353.323227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9363 3.3711 0.0455 6.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6303 -107.1068 -111.2467 -0.0012 -0.0780 -0.0497

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