GENERAL INFO

Title: 000246131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.88729737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7825 -0.6981 -1.4199 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2094 -93.1620 -93.7911 -4.7028 -5.7335 -2.2513

JOB |

Energies

Energy Value Units
SCF Done: -1075.88737937 Eh
Zero-point correction 0.242935 Eh
Thermal correction to Energy 0.257293 Eh
Thermal correction to Enthalpy 0.258237 Eh
Thermal correction to Gibbs Free Energy 0.201926 Eh
Sum of electronic and zero-point Energies -1075.644445 Eh
Sum of electronic and thermal Energies -1075.630087 Eh
Sum of electronic and thermal Enthalpies -1075.629142 Eh
Sum of electronic and thermal Free Energies -1075.685453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6843 0.8792 -1.4391 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3027 -93.1571 -93.1145 -4.7917 5.2550 1.9459

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