GENERAL INFO

Title: 000013412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10044
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: -2568.03869371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -2.0115 -0.0483 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4136 -98.7784 -103.6813 0.0273 -0.0004 0.1083

JOB |

Energies

Energy Value Units
SCF Done: -2568.03869375 Eh
Zero-point correction 0.077886 Eh
Thermal correction to Energy 0.089577 Eh
Thermal correction to Enthalpy 0.090521 Eh
Thermal correction to Gibbs Free Energy 0.038439 Eh
Sum of electronic and zero-point Energies -2567.960807 Eh
Sum of electronic and thermal Energies -2567.949117 Eh
Sum of electronic and thermal Enthalpies -2567.948173 Eh
Sum of electronic and thermal Free Energies -2568.000255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -2.0116 0.0442 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4136 -97.9750 -103.6820 -0.0133 -0.0001 -0.1010

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