GENERAL INFO

Title: 000188666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.097037781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 0.0402 -0.0527 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2144 -74.1450 -81.5083 3.2712 1.5744 0.3201

JOB |

Energies

Energy Value Units
SCF Done: -958.097055694 Eh
Zero-point correction 0.156174 Eh
Thermal correction to Energy 0.167460 Eh
Thermal correction to Enthalpy 0.168405 Eh
Thermal correction to Gibbs Free Energy 0.118951 Eh
Sum of electronic and zero-point Energies -957.940882 Eh
Sum of electronic and thermal Energies -957.929595 Eh
Sum of electronic and thermal Enthalpies -957.928651 Eh
Sum of electronic and thermal Free Energies -957.978104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 0.1117 0.1308 0.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9831 -73.4256 -81.6079 -4.0923 -0.1262 0.3597

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