GENERAL INFO

Title: 000222396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129946
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: -1154.40394616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 2.1850 2.6774 3.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8695 -105.2050 -113.5390 -11.1443 -3.1003 -0.9062

JOB |

Energies

Energy Value Units
SCF Done: -1154.40376855 Eh
Zero-point correction 0.296817 Eh
Thermal correction to Energy 0.314703 Eh
Thermal correction to Enthalpy 0.315647 Eh
Thermal correction to Gibbs Free Energy 0.248795 Eh
Sum of electronic and zero-point Energies -1154.106952 Eh
Sum of electronic and thermal Energies -1154.089065 Eh
Sum of electronic and thermal Enthalpies -1154.088121 Eh
Sum of electronic and thermal Free Energies -1154.154974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -2.4439 -2.3363 3.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6053 -105.7972 -111.9251 10.8629 3.6887 0.2720

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