GENERAL INFO

Title: 000158263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 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: -2399.29777085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7586 -0.9516 -0.0002 1.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7513 -127.5375 -116.5398 -0.9362 0.0008 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -2399.29777703 Eh
Zero-point correction 0.130821 Eh
Thermal correction to Energy 0.145326 Eh
Thermal correction to Enthalpy 0.146270 Eh
Thermal correction to Gibbs Free Energy 0.087420 Eh
Sum of electronic and zero-point Energies -2399.166956 Eh
Sum of electronic and thermal Energies -2399.152451 Eh
Sum of electronic and thermal Enthalpies -2399.151507 Eh
Sum of electronic and thermal Free Energies -2399.210357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7322 -0.9723 0.0005 1.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8266 -127.2297 -116.5397 1.3374 -0.0014 0.0186

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