GENERAL INFO

Title: 000222864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClO
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: -1001.94546608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 0.1154 -0.5488 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1596 -89.9271 -95.1977 2.5741 -1.4076 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -1001.94542241 Eh
Zero-point correction 0.259516 Eh
Thermal correction to Energy 0.274122 Eh
Thermal correction to Enthalpy 0.275067 Eh
Thermal correction to Gibbs Free Energy 0.216430 Eh
Sum of electronic and zero-point Energies -1001.685906 Eh
Sum of electronic and thermal Energies -1001.671300 Eh
Sum of electronic and thermal Enthalpies -1001.670356 Eh
Sum of electronic and thermal Free Energies -1001.728992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9582 -0.0131 0.5423 2.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2868 -90.2470 -95.1785 -3.3458 1.4702 -0.0421

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