GENERAL INFO

Title: 000076750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48551
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: -994.020151728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6029 -2.1213 -0.7460 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6783 -66.7531 -79.6769 4.4222 0.4482 5.9437

JOB |

Energies

Energy Value Units
SCF Done: -994.020086837 Eh
Zero-point correction 0.133006 Eh
Thermal correction to Energy 0.144670 Eh
Thermal correction to Enthalpy 0.145614 Eh
Thermal correction to Gibbs Free Energy 0.094434 Eh
Sum of electronic and zero-point Energies -993.887080 Eh
Sum of electronic and thermal Energies -993.875417 Eh
Sum of electronic and thermal Enthalpies -993.874473 Eh
Sum of electronic and thermal Free Energies -993.925653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1244 1.9768 -0.4987 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3383 -62.9087 -80.9841 -2.5202 2.5856 -3.6759

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