GENERAL INFO

Title: 000076780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48529
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: -1033.28775982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2522 -1.6969 0.7983 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0643 -72.3335 -87.7566 0.5464 -0.5081 4.7229

JOB |

Energies

Energy Value Units
SCF Done: -1033.28778988 Eh
Zero-point correction 0.162431 Eh
Thermal correction to Energy 0.174855 Eh
Thermal correction to Enthalpy 0.175799 Eh
Thermal correction to Gibbs Free Energy 0.121144 Eh
Sum of electronic and zero-point Energies -1033.125359 Eh
Sum of electronic and thermal Energies -1033.112935 Eh
Sum of electronic and thermal Enthalpies -1033.111991 Eh
Sum of electronic and thermal Free Energies -1033.166646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2327 1.2220 -1.4647 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1285 -71.3500 -88.6321 -0.6816 1.4126 -2.1749

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