GENERAL INFO

Title: 000037024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -3373.81814519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 -1.6785 0.5582 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5121 -113.6355 -111.1325 -0.6183 -1.3114 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3373.81815871 Eh
Zero-point correction 0.064756 Eh
Thermal correction to Energy 0.078039 Eh
Thermal correction to Enthalpy 0.078983 Eh
Thermal correction to Gibbs Free Energy 0.022421 Eh
Sum of electronic and zero-point Energies -3373.753403 Eh
Sum of electronic and thermal Energies -3373.740119 Eh
Sum of electronic and thermal Enthalpies -3373.739175 Eh
Sum of electronic and thermal Free Energies -3373.795738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 1.6937 0.5835 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4102 -113.6968 -111.1601 -0.9506 1.3847 0.0222

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