GENERAL INFO

Title: 000244621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.37397288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 0.7843 -0.4823 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6374 -108.5939 -113.6622 -5.5505 -0.4304 1.5657

JOB |

Energies

Energy Value Units
SCF Done: -1154.37394014 Eh
Zero-point correction 0.298736 Eh
Thermal correction to Energy 0.316012 Eh
Thermal correction to Enthalpy 0.316956 Eh
Thermal correction to Gibbs Free Energy 0.252386 Eh
Sum of electronic and zero-point Energies -1154.075204 Eh
Sum of electronic and thermal Energies -1154.057928 Eh
Sum of electronic and thermal Enthalpies -1154.056984 Eh
Sum of electronic and thermal Free Energies -1154.121554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9866 -0.6349 -0.5328 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4115 -107.4990 -113.8796 -6.1557 -0.1896 -1.0381

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