GENERAL INFO

Title: 000108103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84571
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: -2682.21297042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 1.0836 -0.0001 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6011 -120.1353 -121.9325 -5.0603 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2682.21295279 Eh
Zero-point correction 0.096242 Eh
Thermal correction to Energy 0.109832 Eh
Thermal correction to Enthalpy 0.110776 Eh
Thermal correction to Gibbs Free Energy 0.053571 Eh
Sum of electronic and zero-point Energies -2682.116710 Eh
Sum of electronic and thermal Energies -2682.103121 Eh
Sum of electronic and thermal Enthalpies -2682.102176 Eh
Sum of electronic and thermal Free Energies -2682.159381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4978 1.0129 0.0001 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1675 -118.2613 -121.9316 4.3578 0.0003 -0.0009

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