GENERAL INFO

Title: 000091723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58899
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: -3678.27045679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 -0.0001 0.0001 0.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0230 -162.1112 -155.3830 -0.0012 0.0006 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -3678.27045680 Eh
Zero-point correction 0.110070 Eh
Thermal correction to Energy 0.128540 Eh
Thermal correction to Enthalpy 0.129484 Eh
Thermal correction to Gibbs Free Energy 0.060277 Eh
Sum of electronic and zero-point Energies -3678.160387 Eh
Sum of electronic and thermal Energies -3678.141917 Eh
Sum of electronic and thermal Enthalpies -3678.140973 Eh
Sum of electronic and thermal Free Energies -3678.210180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 -0.0001 -0.0001 0.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9985 -162.1112 -155.3830 -0.0002 0.0003 0.0000

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