GENERAL INFO

Title: 000180013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4
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: -2378.65558138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 -3.8524 -0.7613 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8105 -129.3752 -131.8062 -0.5038 13.9994 2.5271

JOB |

Energies

Energy Value Units
SCF Done: -2378.65556819 Eh
Zero-point correction 0.194966 Eh
Thermal correction to Energy 0.211416 Eh
Thermal correction to Enthalpy 0.212361 Eh
Thermal correction to Gibbs Free Energy 0.148515 Eh
Sum of electronic and zero-point Energies -2378.460602 Eh
Sum of electronic and thermal Energies -2378.444152 Eh
Sum of electronic and thermal Enthalpies -2378.443208 Eh
Sum of electronic and thermal Free Energies -2378.507053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4586 -3.5984 1.9895 4.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6438 -126.5517 -128.6838 7.7193 10.3031 0.0324

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