GENERAL INFO

Title: 000114761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94021
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: -2682.20801096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1938 2.6261 -0.0001 2.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4266 -119.1191 -121.9914 2.9202 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2682.20801334 Eh
Zero-point correction 0.096372 Eh
Thermal correction to Energy 0.109900 Eh
Thermal correction to Enthalpy 0.110844 Eh
Thermal correction to Gibbs Free Energy 0.053430 Eh
Sum of electronic and zero-point Energies -2682.111641 Eh
Sum of electronic and thermal Energies -2682.098114 Eh
Sum of electronic and thermal Enthalpies -2682.097169 Eh
Sum of electronic and thermal Free Energies -2682.154583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 2.6023 0.0001 2.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8741 -117.2334 -121.9922 -2.6885 -0.0004 0.0005

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