GENERAL INFO

Title: 000247120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO
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: -1040.00221235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4250 -0.3765 0.7672 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2513 -97.2137 -94.5553 0.7362 0.0507 -3.8826

JOB |

Energies

Energy Value Units
SCF Done: -1040.00225575 Eh
Zero-point correction 0.268538 Eh
Thermal correction to Energy 0.282878 Eh
Thermal correction to Enthalpy 0.283822 Eh
Thermal correction to Gibbs Free Energy 0.226011 Eh
Sum of electronic and zero-point Energies -1039.733718 Eh
Sum of electronic and thermal Energies -1039.719378 Eh
Sum of electronic and thermal Enthalpies -1039.718434 Eh
Sum of electronic and thermal Free Energies -1039.776244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4139 0.5369 0.7346 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9248 -98.4311 -93.4505 0.9122 -0.1641 3.3160

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