GENERAL INFO

Title: 000063093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44020
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: -2759.51980649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7588 1.1150 -3.0337 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2401 -137.3847 -128.9180 -0.7589 8.6566 -0.4466

JOB |

Energies

Energy Value Units
SCF Done: -2759.51983598 Eh
Zero-point correction 0.129644 Eh
Thermal correction to Energy 0.145400 Eh
Thermal correction to Enthalpy 0.146344 Eh
Thermal correction to Gibbs Free Energy 0.083550 Eh
Sum of electronic and zero-point Energies -2759.390192 Eh
Sum of electronic and thermal Energies -2759.374436 Eh
Sum of electronic and thermal Enthalpies -2759.373492 Eh
Sum of electronic and thermal Free Energies -2759.436286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 1.8571 2.7143 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7095 -135.5134 -127.1156 3.4480 8.5599 4.1263

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