GENERAL INFO

Title: 000114878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108878
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: -2682.20351659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 2.3247 -0.0006 3.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5469 -118.3950 -122.0089 6.5999 -0.0016 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2682.20352273 Eh
Zero-point correction 0.096810 Eh
Thermal correction to Energy 0.110264 Eh
Thermal correction to Enthalpy 0.111208 Eh
Thermal correction to Gibbs Free Energy 0.053991 Eh
Sum of electronic and zero-point Energies -2682.106713 Eh
Sum of electronic and thermal Energies -2682.093259 Eh
Sum of electronic and thermal Enthalpies -2682.092315 Eh
Sum of electronic and thermal Free Energies -2682.149532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2057 2.9542 0.0006 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8100 -111.5203 -122.0085 -6.9247 -0.0013 0.0015

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