GENERAL INFO

Title: 000074022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -2108.67448978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 2.3971 -1.4427 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6591 -87.5353 -92.0496 -2.6591 -4.6507 4.1528

JOB |

Energies

Energy Value Units
SCF Done: -2108.67448191 Eh
Zero-point correction 0.088765 Eh
Thermal correction to Energy 0.099552 Eh
Thermal correction to Enthalpy 0.100496 Eh
Thermal correction to Gibbs Free Energy 0.049879 Eh
Sum of electronic and zero-point Energies -2108.585716 Eh
Sum of electronic and thermal Energies -2108.574930 Eh
Sum of electronic and thermal Enthalpies -2108.573985 Eh
Sum of electronic and thermal Free Energies -2108.624603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 -2.5696 -1.3054 2.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4012 -86.0357 -91.3051 -1.2522 3.8531 -4.6333

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