GENERAL INFO

Title: 000180529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2222.85237074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0646 0.7593 0.0000 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3010 -103.3944 -110.3266 -1.1730 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2222.85237511 Eh
Zero-point correction 0.106249 Eh
Thermal correction to Energy 0.118463 Eh
Thermal correction to Enthalpy 0.119407 Eh
Thermal correction to Gibbs Free Energy 0.066204 Eh
Sum of electronic and zero-point Energies -2222.746126 Eh
Sum of electronic and thermal Energies -2222.733912 Eh
Sum of electronic and thermal Enthalpies -2222.732968 Eh
Sum of electronic and thermal Free Energies -2222.786171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0713 -0.7498 0.0000 1.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0122 -103.2570 -110.3265 0.8667 0.0000 -0.0003

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