GENERAL INFO

Title: 000228510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl5O2
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: -2795.63063318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 0.0112 -1.4219 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2208 -126.0486 -130.8499 0.0441 -3.3722 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -2795.63063471 Eh
Zero-point correction 0.118252 Eh
Thermal correction to Energy 0.134572 Eh
Thermal correction to Enthalpy 0.135516 Eh
Thermal correction to Gibbs Free Energy 0.071283 Eh
Sum of electronic and zero-point Energies -2795.512383 Eh
Sum of electronic and thermal Energies -2795.496063 Eh
Sum of electronic and thermal Enthalpies -2795.495118 Eh
Sum of electronic and thermal Free Energies -2795.559352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4527 -0.0111 -1.4110 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0557 -126.0485 -130.8528 0.0525 3.9308 -0.0039

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