GENERAL INFO

Title: 000101281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 6 O 2
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: -3407.23383093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6532 -0.3058 1.0400 1.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7894 -162.0877 -157.8721 0.9554 -3.1255 -1.5316

JOB |

Energies

Energy Value Units
SCF Done: -3407.23391554 Eh
Zero-point correction 0.133286 Eh
Thermal correction to Energy 0.153286 Eh
Thermal correction to Enthalpy 0.154230 Eh
Thermal correction to Gibbs Free Energy 0.080171 Eh
Sum of electronic and zero-point Energies -3407.100629 Eh
Sum of electronic and thermal Energies -3407.080630 Eh
Sum of electronic and thermal Enthalpies -3407.079685 Eh
Sum of electronic and thermal Free Energies -3407.153745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6636 0.0172 -1.0681 1.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4035 -162.5767 -157.4467 -0.0689 2.8708 -0.1849

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