GENERAL INFO

Title: 000007374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 3
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: -1028.03547197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3481 -2.4488 -0.0027 3.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7375 -62.9473 -72.3891 3.2781 -0.0038 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1028.03546623 Eh
Zero-point correction 0.092280 Eh
Thermal correction to Energy 0.101830 Eh
Thermal correction to Enthalpy 0.102775 Eh
Thermal correction to Gibbs Free Energy 0.055177 Eh
Sum of electronic and zero-point Energies -1027.943186 Eh
Sum of electronic and thermal Energies -1027.933636 Eh
Sum of electronic and thermal Enthalpies -1027.932692 Eh
Sum of electronic and thermal Free Energies -1027.980289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 2.7821 -0.0005 3.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3831 -61.2361 -72.3882 1.1637 0.0023 0.0003

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