GENERAL INFO

Title: 000089346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 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: -3486.71222334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -0.3763 -1.8696 1.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9528 -128.5634 -125.4149 -0.7420 0.2381 -2.7189

JOB |

Energies

Energy Value Units
SCF Done: -3486.71219428 Eh
Zero-point correction 0.058081 Eh
Thermal correction to Energy 0.072438 Eh
Thermal correction to Enthalpy 0.073382 Eh
Thermal correction to Gibbs Free Energy 0.015260 Eh
Sum of electronic and zero-point Energies -3486.654113 Eh
Sum of electronic and thermal Energies -3486.639756 Eh
Sum of electronic and thermal Enthalpies -3486.638812 Eh
Sum of electronic and thermal Free Energies -3486.696935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0682 0.3625 -1.8718 1.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0455 -128.4305 -124.9836 -0.6520 0.0421 2.7419

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