GENERAL INFO

Title: 000222084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
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: -998.556958414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3241 -0.7138 1.7599 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5451 -78.8871 -85.1477 1.8927 10.4499 -2.8637

JOB |

Energies

Energy Value Units
SCF Done: -998.556954691 Eh
Zero-point correction 0.206816 Eh
Thermal correction to Energy 0.221238 Eh
Thermal correction to Enthalpy 0.222183 Eh
Thermal correction to Gibbs Free Energy 0.165025 Eh
Sum of electronic and zero-point Energies -998.350139 Eh
Sum of electronic and thermal Energies -998.335716 Eh
Sum of electronic and thermal Enthalpies -998.334772 Eh
Sum of electronic and thermal Free Energies -998.391929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3992 0.6620 -1.6775 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0929 -79.0796 -83.6380 -2.5731 -9.5735 -2.9914

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