GENERAL INFO

Title: 000252763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClF3
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: -1257.56242126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 2.9257 0.0000 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7355 -92.0547 -103.3731 -0.5785 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1257.56243248 Eh
Zero-point correction 0.150104 Eh
Thermal correction to Energy 0.163395 Eh
Thermal correction to Enthalpy 0.164339 Eh
Thermal correction to Gibbs Free Energy 0.109740 Eh
Sum of electronic and zero-point Energies -1257.412329 Eh
Sum of electronic and thermal Energies -1257.399038 Eh
Sum of electronic and thermal Enthalpies -1257.398094 Eh
Sum of electronic and thermal Free Energies -1257.452693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 -2.9195 0.0000 2.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8726 -92.1488 -103.3731 -0.5968 -0.0003 0.0000

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