GENERAL INFO

Title: 000053038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.26283707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 0.0014 -1.4710 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6097 -160.0370 -151.2581 -0.0011 1.0291 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -3678.26283373 Eh
Zero-point correction 0.110272 Eh
Thermal correction to Energy 0.128672 Eh
Thermal correction to Enthalpy 0.129616 Eh
Thermal correction to Gibbs Free Energy 0.060179 Eh
Sum of electronic and zero-point Energies -3678.152562 Eh
Sum of electronic and thermal Energies -3678.134162 Eh
Sum of electronic and thermal Enthalpies -3678.133218 Eh
Sum of electronic and thermal Free Energies -3678.202655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6415 0.0007 -1.4779 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3089 -160.0370 -150.9527 -0.0007 1.3621 -0.0042

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