GENERAL INFO

Title: 000145648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 O 1
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: -1039.95121921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7153 -1.3295 -1.7579 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5214 -97.0533 -96.9777 3.8798 6.9315 0.4473

JOB |

Energies

Energy Value Units
SCF Done: -1039.95125013 Eh
Zero-point correction 0.262496 Eh
Thermal correction to Energy 0.279134 Eh
Thermal correction to Enthalpy 0.280078 Eh
Thermal correction to Gibbs Free Energy 0.217412 Eh
Sum of electronic and zero-point Energies -1039.688754 Eh
Sum of electronic and thermal Energies -1039.672116 Eh
Sum of electronic and thermal Enthalpies -1039.671172 Eh
Sum of electronic and thermal Free Energies -1039.733838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7369 -0.9465 -1.9717 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9809 -96.5851 -97.4940 2.5559 7.1731 0.9816

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