GENERAL INFO

Title: 000295967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2F3NO
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: -1695.17812042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1369 2.9636 0.5046 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5776 -107.6740 -106.4491 -12.4023 -3.0321 0.1687

JOB |

Energies

Energy Value Units
SCF Done: -1695.17811684 Eh
Zero-point correction 0.137347 Eh
Thermal correction to Energy 0.152541 Eh
Thermal correction to Enthalpy 0.153485 Eh
Thermal correction to Gibbs Free Energy 0.091307 Eh
Sum of electronic and zero-point Energies -1695.040770 Eh
Sum of electronic and thermal Energies -1695.025576 Eh
Sum of electronic and thermal Enthalpies -1695.024632 Eh
Sum of electronic and thermal Free Energies -1695.086810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7223 2.4854 -0.1328 3.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3006 -103.3054 -106.6155 -13.7534 0.4514 0.0330

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