GENERAL INFO

Title: 000161911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 5 O 1
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: -2721.66254853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4633 0.0074 1.4602 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0273 -124.1318 -122.8487 -0.0179 -3.6859 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2721.66254397 Eh
Zero-point correction 0.137211 Eh
Thermal correction to Energy 0.153009 Eh
Thermal correction to Enthalpy 0.153953 Eh
Thermal correction to Gibbs Free Energy 0.091295 Eh
Sum of electronic and zero-point Energies -2721.525333 Eh
Sum of electronic and thermal Energies -2721.509535 Eh
Sum of electronic and thermal Enthalpies -2721.508591 Eh
Sum of electronic and thermal Free Energies -2721.571249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4485 0.0055 1.4850 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2078 -124.1318 -122.8198 -0.0152 -4.3006 -0.0048

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