GENERAL INFO

Title: 000038012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25182
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: -2759.52228201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4764 1.3145 0.1300 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4372 -135.2609 -132.9486 7.0181 9.6258 1.5161

JOB |

Energies

Energy Value Units
SCF Done: -2759.52226156 Eh
Zero-point correction 0.129442 Eh
Thermal correction to Energy 0.145268 Eh
Thermal correction to Enthalpy 0.146212 Eh
Thermal correction to Gibbs Free Energy 0.082972 Eh
Sum of electronic and zero-point Energies -2759.392820 Eh
Sum of electronic and thermal Energies -2759.376994 Eh
Sum of electronic and thermal Enthalpies -2759.376050 Eh
Sum of electronic and thermal Free Energies -2759.439290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 1.3185 -0.3510 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9313 -134.3384 -130.1286 -6.5572 11.4508 -2.8161

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