GENERAL INFO

Title: 000037036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23428
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: -3678.26601683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6621 0.8455 -0.0031 1.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9857 -157.8205 -155.4531 -0.1112 4.3179 -0.2697

JOB |

Energies

Energy Value Units
SCF Done: -3678.26600720 Eh
Zero-point correction 0.110310 Eh
Thermal correction to Energy 0.128683 Eh
Thermal correction to Enthalpy 0.129627 Eh
Thermal correction to Gibbs Free Energy 0.060354 Eh
Sum of electronic and zero-point Energies -3678.155697 Eh
Sum of electronic and thermal Energies -3678.137324 Eh
Sum of electronic and thermal Enthalpies -3678.136380 Eh
Sum of electronic and thermal Free Energies -3678.205653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 0.7163 0.4160 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9040 -156.7829 -156.2826 -1.8708 3.7662 -1.2021

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