GENERAL INFO

Title: 000247825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl4N
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: -2168.73719750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4083 1.7014 0.2474 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8755 -118.1609 -98.7868 -4.3906 -4.6564 4.3468

JOB |

Energies

Energy Value Units
SCF Done: -2168.73719931 Eh
Zero-point correction 0.195118 Eh
Thermal correction to Energy 0.210259 Eh
Thermal correction to Enthalpy 0.211203 Eh
Thermal correction to Gibbs Free Energy 0.148521 Eh
Sum of electronic and zero-point Energies -2168.542081 Eh
Sum of electronic and thermal Energies -2168.526941 Eh
Sum of electronic and thermal Enthalpies -2168.525996 Eh
Sum of electronic and thermal Free Energies -2168.588678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8231 -1.4914 0.4679 1.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1072 -117.3988 -97.0789 -2.7786 2.5978 -2.1016

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