GENERAL INFO

Title: 000276097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2Cl2F3NO
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: -1425.04655384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1800 0.6521 -0.9637 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9301 -62.4734 -64.4010 1.1740 0.9057 -0.8254

JOB |

Energies

Energy Value Units
SCF Done: -1425.04656047 Eh
Zero-point correction 0.025577 Eh
Thermal correction to Energy 0.035229 Eh
Thermal correction to Enthalpy 0.036174 Eh
Thermal correction to Gibbs Free Energy -0.010584 Eh
Sum of electronic and zero-point Energies -1425.020983 Eh
Sum of electronic and thermal Energies -1425.011331 Eh
Sum of electronic and thermal Enthalpies -1425.010387 Eh
Sum of electronic and thermal Free Energies -1425.057144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1713 0.9301 -0.7013 1.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9893 -63.0548 -65.3973 1.5158 1.1216 -0.3979

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