GENERAL INFO

Title: 000269220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO2
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: -1074.71456205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1309 -1.5147 0.0358 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4699 -92.3531 -89.8926 5.5080 -2.3235 4.8025

JOB |

Energies

Energy Value Units
SCF Done: -1074.71455807 Eh
Zero-point correction 0.219869 Eh
Thermal correction to Energy 0.234089 Eh
Thermal correction to Enthalpy 0.235033 Eh
Thermal correction to Gibbs Free Energy 0.177908 Eh
Sum of electronic and zero-point Energies -1074.494689 Eh
Sum of electronic and thermal Energies -1074.480469 Eh
Sum of electronic and thermal Enthalpies -1074.479525 Eh
Sum of electronic and thermal Free Energies -1074.536650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1097 1.5578 0.0356 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4037 -92.2193 -90.2038 6.7040 1.7900 -4.8804

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