GENERAL INFO

Title: 000114760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90069
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: -2682.21440054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0424 0.0166 -0.0002 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9583 -123.0851 -121.9099 -1.9567 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2682.21440570 Eh
Zero-point correction 0.096320 Eh
Thermal correction to Energy 0.109908 Eh
Thermal correction to Enthalpy 0.110853 Eh
Thermal correction to Gibbs Free Energy 0.053817 Eh
Sum of electronic and zero-point Energies -2682.118086 Eh
Sum of electronic and thermal Energies -2682.104497 Eh
Sum of electronic and thermal Enthalpies -2682.103553 Eh
Sum of electronic and thermal Free Energies -2682.160589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 0.0099 0.0002 0.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5965 -122.4443 -121.9104 2.4595 -0.0002 0.0004

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