GENERAL INFO

Title: 000179140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.903344152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4679 0.3022 -0.1149 5.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0667 -62.3557 -68.5124 1.7006 2.7865 -0.8455

JOB |

Energies

Energy Value Units
SCF Done: -844.903374597 Eh
Zero-point correction 0.147233 Eh
Thermal correction to Energy 0.156972 Eh
Thermal correction to Enthalpy 0.157917 Eh
Thermal correction to Gibbs Free Energy 0.111679 Eh
Sum of electronic and zero-point Energies -844.756141 Eh
Sum of electronic and thermal Energies -844.746402 Eh
Sum of electronic and thermal Enthalpies -844.745458 Eh
Sum of electronic and thermal Free Energies -844.791696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4211 -0.6670 -0.4110 5.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4031 -69.3382 -62.2947 3.9675 -1.2918 0.7823

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