GENERAL INFO

Title: 000095273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 O 2
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: -956.943414692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2201 -3.2261 -0.2537 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0562 -83.3090 -76.2814 -0.4612 1.2971 0.7070

JOB |

Energies

Energy Value Units
SCF Done: -956.943421434 Eh
Zero-point correction 0.137585 Eh
Thermal correction to Energy 0.147372 Eh
Thermal correction to Enthalpy 0.148316 Eh
Thermal correction to Gibbs Free Energy 0.101806 Eh
Sum of electronic and zero-point Energies -956.805837 Eh
Sum of electronic and thermal Energies -956.796049 Eh
Sum of electronic and thermal Enthalpies -956.795105 Eh
Sum of electronic and thermal Free Energies -956.841616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 -2.9715 0.2196 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5762 -82.6988 -76.3288 0.7049 1.2869 -0.5215

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