GENERAL INFO

Title: 000104098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.032902882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 -2.7712 0.0068 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7479 -73.9480 -77.8530 -4.0802 0.5490 0.0479

JOB |

Energies

Energy Value Units
SCF Done: -994.032898161 Eh
Zero-point correction 0.133532 Eh
Thermal correction to Energy 0.145065 Eh
Thermal correction to Enthalpy 0.146009 Eh
Thermal correction to Gibbs Free Energy 0.094536 Eh
Sum of electronic and zero-point Energies -993.899366 Eh
Sum of electronic and thermal Energies -993.887834 Eh
Sum of electronic and thermal Enthalpies -993.886889 Eh
Sum of electronic and thermal Free Energies -993.938363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1821 2.8095 -0.0383 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0450 -73.9845 -77.8785 3.5702 -0.0971 0.2557

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