GENERAL INFO

Title: 000118590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93014
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: -958.149501217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1178 -3.3568 -0.0038 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2146 -81.3582 -77.5397 -5.2844 4.3684 -5.2561

JOB |

Energies

Energy Value Units
SCF Done: -958.149440977 Eh
Zero-point correction 0.158606 Eh
Thermal correction to Energy 0.170333 Eh
Thermal correction to Enthalpy 0.171277 Eh
Thermal correction to Gibbs Free Energy 0.118670 Eh
Sum of electronic and zero-point Energies -957.990835 Eh
Sum of electronic and thermal Energies -957.979108 Eh
Sum of electronic and thermal Enthalpies -957.978164 Eh
Sum of electronic and thermal Free Energies -958.030771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6986 3.4163 0.6013 3.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0770 -77.2337 -79.4390 -3.7499 -5.3528 -2.4491

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