GENERAL INFO

Title: 000040475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25631
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: -3678.26800760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 0.0003 -0.0596 1.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8179 -161.9142 -155.0567 0.0009 5.1947 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -3678.26799296 Eh
Zero-point correction 0.110093 Eh
Thermal correction to Energy 0.128559 Eh
Thermal correction to Enthalpy 0.129503 Eh
Thermal correction to Gibbs Free Energy 0.059576 Eh
Sum of electronic and zero-point Energies -3678.157900 Eh
Sum of electronic and thermal Energies -3678.139434 Eh
Sum of electronic and thermal Enthalpies -3678.138490 Eh
Sum of electronic and thermal Free Energies -3678.208417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 -0.0003 -0.0991 1.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0862 -161.9143 -154.7169 0.0022 -5.1969 -0.0043

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