GENERAL INFO

Title: 000209683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1193.41943589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5076 1.5884 -0.8238 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5249 -104.9644 -122.9145 -0.7582 7.1245 8.1699

JOB |

Energies

Energy Value Units
SCF Done: -1193.41943989 Eh
Zero-point correction 0.310121 Eh
Thermal correction to Energy 0.328925 Eh
Thermal correction to Enthalpy 0.329869 Eh
Thermal correction to Gibbs Free Energy 0.261295 Eh
Sum of electronic and zero-point Energies -1193.109319 Eh
Sum of electronic and thermal Energies -1193.090515 Eh
Sum of electronic and thermal Enthalpies -1193.089571 Eh
Sum of electronic and thermal Free Energies -1193.158145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6842 1.3884 -0.0440 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8518 -109.3010 -116.2129 0.9197 5.6926 -10.4990

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