GENERAL INFO

Title: 000244613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.13042701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2877 -0.9913 2.3286 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8548 -106.3115 -102.9934 0.3511 -5.4092 8.0276

JOB |

Energies

Energy Value Units
SCF Done: -1115.13038724 Eh
Zero-point correction 0.271260 Eh
Thermal correction to Energy 0.287207 Eh
Thermal correction to Enthalpy 0.288151 Eh
Thermal correction to Gibbs Free Energy 0.224521 Eh
Sum of electronic and zero-point Energies -1114.859127 Eh
Sum of electronic and thermal Energies -1114.843180 Eh
Sum of electronic and thermal Enthalpies -1114.842236 Eh
Sum of electronic and thermal Free Energies -1114.905866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3611 -0.8098 2.3879 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9215 -104.7384 -103.6802 -0.1558 -4.7642 7.6292

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