GENERAL INFO

Title: 000114908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90034
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: -2682.22150393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 1.3286 0.0000 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2052 -113.7449 -121.8709 -0.2469 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2682.22150655 Eh
Zero-point correction 0.096705 Eh
Thermal correction to Energy 0.110186 Eh
Thermal correction to Enthalpy 0.111130 Eh
Thermal correction to Gibbs Free Energy 0.054712 Eh
Sum of electronic and zero-point Energies -2682.124802 Eh
Sum of electronic and thermal Energies -2682.111320 Eh
Sum of electronic and thermal Enthalpies -2682.110376 Eh
Sum of electronic and thermal Free Energies -2682.166795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1465 -1.3275 0.0000 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1890 -113.3935 -121.8709 -0.0059 -0.0003 0.0002

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