GENERAL INFO

Title: 000060552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 O 3
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: -878.657114501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0279 1.8245 1.6140 5.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4003 -57.5577 -58.0597 6.3919 -2.4986 0.2986

JOB |

Energies

Energy Value Units
SCF Done: -878.657123506 Eh
Zero-point correction 0.093495 Eh
Thermal correction to Energy 0.102511 Eh
Thermal correction to Enthalpy 0.103455 Eh
Thermal correction to Gibbs Free Energy 0.059053 Eh
Sum of electronic and zero-point Energies -878.563629 Eh
Sum of electronic and thermal Energies -878.554613 Eh
Sum of electronic and thermal Enthalpies -878.553668 Eh
Sum of electronic and thermal Free Energies -878.598071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6935 -3.9325 1.4507 5.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6699 -64.6258 -58.2096 4.4208 2.1938 -1.4669

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