GENERAL INFO

Title: 000169377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102838
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: -2568.03230504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8478 3.0947 0.0176 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9286 -97.2144 -105.4035 -3.9592 0.0121 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -2568.03225966 Eh
Zero-point correction 0.078291 Eh
Thermal correction to Energy 0.090193 Eh
Thermal correction to Enthalpy 0.091138 Eh
Thermal correction to Gibbs Free Energy 0.038636 Eh
Sum of electronic and zero-point Energies -2567.953969 Eh
Sum of electronic and thermal Energies -2567.942066 Eh
Sum of electronic and thermal Enthalpies -2567.941122 Eh
Sum of electronic and thermal Free Energies -2567.993623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3006 3.3610 0.0025 3.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3658 -93.6357 -105.4023 -3.7857 0.0120 -0.0072

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