GENERAL INFO

Title: 000119546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 3
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: -2524.35825569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0280 2.0182 -0.0005 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8884 -135.1219 -137.3000 5.8342 -0.0022 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2524.35824014 Eh
Zero-point correction 0.128633 Eh
Thermal correction to Energy 0.145234 Eh
Thermal correction to Enthalpy 0.146179 Eh
Thermal correction to Gibbs Free Energy 0.083020 Eh
Sum of electronic and zero-point Energies -2524.229608 Eh
Sum of electronic and thermal Energies -2524.213006 Eh
Sum of electronic and thermal Enthalpies -2524.212061 Eh
Sum of electronic and thermal Free Energies -2524.275220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0570 -1.9886 0.0005 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1471 -135.0390 -137.3001 -6.2781 0.0024 0.0001

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