GENERAL INFO

Title: 000231596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2
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: -956.933339997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6960 2.2958 -0.0041 3.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9958 -82.3915 -69.6824 6.0482 -0.0214 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -956.933344853 Eh
Zero-point correction 0.135187 Eh
Thermal correction to Energy 0.145281 Eh
Thermal correction to Enthalpy 0.146225 Eh
Thermal correction to Gibbs Free Energy 0.098116 Eh
Sum of electronic and zero-point Energies -956.798158 Eh
Sum of electronic and thermal Energies -956.788064 Eh
Sum of electronic and thermal Enthalpies -956.787120 Eh
Sum of electronic and thermal Free Energies -956.835229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7376 -2.2460 0.0058 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1309 -81.3335 -69.6826 5.3719 -0.0071 0.0582

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