GENERAL INFO

Title: 000250524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO3
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: -1187.87966253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6922 0.5313 -1.5620 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9736 -110.1605 -106.3262 0.8513 -3.6944 -0.0513

JOB |

Energies

Energy Value Units
SCF Done: -1187.87964875 Eh
Zero-point correction 0.227487 Eh
Thermal correction to Energy 0.244760 Eh
Thermal correction to Enthalpy 0.245704 Eh
Thermal correction to Gibbs Free Energy 0.177815 Eh
Sum of electronic and zero-point Energies -1187.652162 Eh
Sum of electronic and thermal Energies -1187.634889 Eh
Sum of electronic and thermal Enthalpies -1187.633945 Eh
Sum of electronic and thermal Free Energies -1187.701834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5389 -1.5253 -0.9440 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9647 -108.2526 -107.6560 4.0601 2.7128 2.1549

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