GENERAL INFO

Title: 000222387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129955
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: -1115.15819506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9748 -0.5446 1.3515 2.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0469 -106.0308 -99.7723 1.3282 -3.5198 -0.7071

JOB |

Energies

Energy Value Units
SCF Done: -1115.15816281 Eh
Zero-point correction 0.269907 Eh
Thermal correction to Energy 0.287163 Eh
Thermal correction to Enthalpy 0.288108 Eh
Thermal correction to Gibbs Free Energy 0.220880 Eh
Sum of electronic and zero-point Energies -1114.888256 Eh
Sum of electronic and thermal Energies -1114.870999 Eh
Sum of electronic and thermal Enthalpies -1114.870055 Eh
Sum of electronic and thermal Free Energies -1114.937283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9445 -1.0821 1.0349 2.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6632 -104.7252 -101.0111 2.5124 -2.9910 -2.7212

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