GENERAL INFO

Title: 000053036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33590
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: -2759.51563192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7729 -0.9461 0.0003 1.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1542 -135.5280 -124.3476 -0.9341 0.0003 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -2759.51563323 Eh
Zero-point correction 0.129512 Eh
Thermal correction to Energy 0.144411 Eh
Thermal correction to Enthalpy 0.145355 Eh
Thermal correction to Gibbs Free Energy 0.085210 Eh
Sum of electronic and zero-point Energies -2759.386121 Eh
Sum of electronic and thermal Energies -2759.371222 Eh
Sum of electronic and thermal Enthalpies -2759.370278 Eh
Sum of electronic and thermal Free Energies -2759.430423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7648 -0.9528 0.0003 1.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6475 -135.3116 -124.3476 -1.2477 0.0005 0.0112

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