GENERAL INFO

Title: 000237412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO2
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: -996.183063342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0588 -0.6734 -0.5878 1.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2889 -77.5896 -82.0814 -1.5409 6.3882 3.7098

JOB |

Energies

Energy Value Units
SCF Done: -996.183017541 Eh
Zero-point correction 0.164121 Eh
Thermal correction to Energy 0.175902 Eh
Thermal correction to Enthalpy 0.176846 Eh
Thermal correction to Gibbs Free Energy 0.124427 Eh
Sum of electronic and zero-point Energies -996.018897 Eh
Sum of electronic and thermal Energies -996.007116 Eh
Sum of electronic and thermal Enthalpies -996.006172 Eh
Sum of electronic and thermal Free Energies -996.058591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0944 -0.8226 0.2140 1.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3972 -77.7995 -82.0794 5.3493 4.2159 -3.6475

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