GENERAL INFO

Title: 000177898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104888
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: -2682.22094458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9692 -1.3165 0.0000 1.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2386 -114.5890 -121.9046 -4.7301 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2682.22089581 Eh
Zero-point correction 0.096799 Eh
Thermal correction to Energy 0.110275 Eh
Thermal correction to Enthalpy 0.111219 Eh
Thermal correction to Gibbs Free Energy 0.054929 Eh
Sum of electronic and zero-point Energies -2682.124097 Eh
Sum of electronic and thermal Energies -2682.110621 Eh
Sum of electronic and thermal Enthalpies -2682.109677 Eh
Sum of electronic and thermal Free Energies -2682.165967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8531 -1.3943 0.0000 1.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7253 -113.5148 -121.9033 3.8853 0.0001 0.0001

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