GENERAL INFO

Title: 000291670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3
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: -1033.30371194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8779 -2.1913 -0.0702 4.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2727 -82.5790 -83.9346 12.2383 0.7693 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -1033.30375175 Eh
Zero-point correction 0.161171 Eh
Thermal correction to Energy 0.173750 Eh
Thermal correction to Enthalpy 0.174695 Eh
Thermal correction to Gibbs Free Energy 0.121351 Eh
Sum of electronic and zero-point Energies -1033.142581 Eh
Sum of electronic and thermal Energies -1033.130001 Eh
Sum of electronic and thermal Enthalpies -1033.129057 Eh
Sum of electronic and thermal Free Energies -1033.182401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7394 -2.4218 0.0048 4.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6867 -83.9558 -83.9401 11.3664 -0.0057 0.0029

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