GENERAL INFO

Title: 000038025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25168
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: -3678.26447850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8198 0.6330 -1.6665 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6431 -157.9756 -157.6211 0.3121 7.8674 -0.3882

JOB |

Energies

Energy Value Units
SCF Done: -3678.26446132 Eh
Zero-point correction 0.110243 Eh
Thermal correction to Energy 0.128660 Eh
Thermal correction to Enthalpy 0.129604 Eh
Thermal correction to Gibbs Free Energy 0.060020 Eh
Sum of electronic and zero-point Energies -3678.154218 Eh
Sum of electronic and thermal Energies -3678.135801 Eh
Sum of electronic and thermal Enthalpies -3678.134857 Eh
Sum of electronic and thermal Free Energies -3678.204442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7128 -0.5595 1.8597 3.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2806 -157.9438 -156.0655 -0.3803 -9.0732 -0.4902

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