GENERAL INFO

Title: 000139590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Cl 1 O 1
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -535.648574224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 1.4624 -1.4065 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5637 -18.0072 -18.0954 1.7816 -1.7135 -1.1312

JOB |

Energies

Energy Value Units
SCF Done: -535.648565814 Eh
Zero-point correction 0.012022 Eh
Thermal correction to Energy 0.015012 Eh
Thermal correction to Enthalpy 0.015956 Eh
Thermal correction to Gibbs Free Energy -0.011146 Eh
Sum of electronic and zero-point Energies -535.636544 Eh
Sum of electronic and thermal Energies -535.633554 Eh
Sum of electronic and thermal Enthalpies -535.632610 Eh
Sum of electronic and thermal Free Energies -535.659712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 0.1206 0.0000 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8941 -16.6204 -19.1833 -3.0307 0.0000 0.0000

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