GENERAL INFO

Title: 000229706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141382
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: -1154.39930765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 0.3536 -1.3060 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0601 -110.9441 -114.2281 3.5199 -3.9399 1.7701

JOB |

Energies

Energy Value Units
SCF Done: -1154.39928158 Eh
Zero-point correction 0.296333 Eh
Thermal correction to Energy 0.315053 Eh
Thermal correction to Enthalpy 0.315997 Eh
Thermal correction to Gibbs Free Energy 0.246453 Eh
Sum of electronic and zero-point Energies -1154.102948 Eh
Sum of electronic and thermal Energies -1154.084229 Eh
Sum of electronic and thermal Enthalpies -1154.083285 Eh
Sum of electronic and thermal Free Energies -1154.152828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 0.4909 1.2424 1.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5742 -111.6377 -114.1864 -3.5585 -3.1702 -2.4488

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