GENERAL INFO

Title: 000246136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO4
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: -1265.38310732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3412 1.5745 -0.6795 3.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7246 -116.5205 -115.9070 11.2723 11.9713 -6.0482

JOB |

Energies

Energy Value Units
SCF Done: -1265.38315028 Eh
Zero-point correction 0.278635 Eh
Thermal correction to Energy 0.297299 Eh
Thermal correction to Enthalpy 0.298243 Eh
Thermal correction to Gibbs Free Energy 0.228975 Eh
Sum of electronic and zero-point Energies -1265.104515 Eh
Sum of electronic and thermal Energies -1265.085851 Eh
Sum of electronic and thermal Enthalpies -1265.084907 Eh
Sum of electronic and thermal Free Energies -1265.154175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4083 1.1270 1.1033 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3765 -112.1180 -111.9941 -15.7223 12.0781 1.4481

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