GENERAL INFO

Title: 000067871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 F 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: -1748.45061137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1181 -0.1900 0.0008 1.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6107 -74.8179 -86.2456 0.4098 0.0001 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1748.45061347 Eh
Zero-point correction 0.089113 Eh
Thermal correction to Energy 0.099542 Eh
Thermal correction to Enthalpy 0.100486 Eh
Thermal correction to Gibbs Free Energy 0.050673 Eh
Sum of electronic and zero-point Energies -1748.361500 Eh
Sum of electronic and thermal Energies -1748.351072 Eh
Sum of electronic and thermal Enthalpies -1748.350128 Eh
Sum of electronic and thermal Free Energies -1748.399940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 0.1841 -0.0011 1.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1111 -74.8081 -86.2456 -0.1628 0.0024 0.0006

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