GENERAL INFO

Title: 000189391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1033.26797964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3689 -2.3596 0.3761 4.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6421 -80.9302 -83.6969 7.8633 0.8604 0.5084

JOB |

Energies

Energy Value Units
SCF Done: -1033.26795901 Eh
Zero-point correction 0.160103 Eh
Thermal correction to Energy 0.172600 Eh
Thermal correction to Enthalpy 0.173544 Eh
Thermal correction to Gibbs Free Energy 0.121118 Eh
Sum of electronic and zero-point Energies -1033.107856 Eh
Sum of electronic and thermal Energies -1033.095359 Eh
Sum of electronic and thermal Enthalpies -1033.094415 Eh
Sum of electronic and thermal Free Energies -1033.146841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1986 -2.6127 -0.0001 4.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9678 -81.4052 -83.8613 7.6577 0.1044 -0.1028

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