GENERAL INFO

Title: 000038014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52013508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 0.5989 2.1299 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1828 -134.2394 -129.0239 6.1043 -6.1103 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -2759.52014495 Eh
Zero-point correction 0.129617 Eh
Thermal correction to Energy 0.145342 Eh
Thermal correction to Enthalpy 0.146287 Eh
Thermal correction to Gibbs Free Energy 0.083710 Eh
Sum of electronic and zero-point Energies -2759.390528 Eh
Sum of electronic and thermal Energies -2759.374803 Eh
Sum of electronic and thermal Enthalpies -2759.373858 Eh
Sum of electronic and thermal Free Energies -2759.436435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 -0.9417 -1.8596 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3439 -129.8899 -131.3936 -7.8991 0.9825 3.2916

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