GENERAL INFO

Title: 000208679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 O 2
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: -1154.41228834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 3.0403 -0.3000 3.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0827 -111.3417 -110.4549 2.8841 -0.7513 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -1154.41228799 Eh
Zero-point correction 0.296931 Eh
Thermal correction to Energy 0.315330 Eh
Thermal correction to Enthalpy 0.316274 Eh
Thermal correction to Gibbs Free Energy 0.248035 Eh
Sum of electronic and zero-point Energies -1154.115357 Eh
Sum of electronic and thermal Energies -1154.096958 Eh
Sum of electronic and thermal Enthalpies -1154.096014 Eh
Sum of electronic and thermal Free Energies -1154.164253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4379 -3.0161 0.3413 3.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7876 -110.2118 -110.4657 -2.4874 0.6420 -0.2542

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