GENERAL INFO

Title: 000082715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 5
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: -2568.03669584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2356 1.3094 -0.0274 2.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0216 -99.5736 -105.3112 -4.6919 0.0233 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -2568.03663471 Eh
Zero-point correction 0.078129 Eh
Thermal correction to Energy 0.090108 Eh
Thermal correction to Enthalpy 0.091052 Eh
Thermal correction to Gibbs Free Energy 0.038212 Eh
Sum of electronic and zero-point Energies -2567.958506 Eh
Sum of electronic and thermal Energies -2567.946527 Eh
Sum of electronic and thermal Enthalpies -2567.945583 Eh
Sum of electronic and thermal Free Energies -2567.998422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0532 1.5797 -0.0030 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7188 -97.8881 -105.3118 -4.6704 -0.0043 -0.0013

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