GENERAL INFO

Title: 000119028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 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: -2682.20547513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6952 3.5421 -0.0003 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7263 -112.2658 -121.9887 3.9436 -0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2682.20549149 Eh
Zero-point correction 0.096471 Eh
Thermal correction to Energy 0.109947 Eh
Thermal correction to Enthalpy 0.110892 Eh
Thermal correction to Gibbs Free Energy 0.053739 Eh
Sum of electronic and zero-point Energies -2682.109020 Eh
Sum of electronic and thermal Energies -2682.095544 Eh
Sum of electronic and thermal Enthalpies -2682.094600 Eh
Sum of electronic and thermal Free Energies -2682.151753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4576 -3.5804 0.0003 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1079 -109.2266 -121.9893 -3.4195 0.0005 -0.0009

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