GENERAL INFO

Title: 000158797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 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: -1287.92776078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 -1.4578 0.8936 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9375 -117.5846 -134.8957 -11.8221 -7.4789 -1.4785

JOB |

Energies

Energy Value Units
SCF Done: -1287.92775240 Eh
Zero-point correction 0.355767 Eh
Thermal correction to Energy 0.377020 Eh
Thermal correction to Enthalpy 0.377964 Eh
Thermal correction to Gibbs Free Energy 0.301843 Eh
Sum of electronic and zero-point Energies -1287.571985 Eh
Sum of electronic and thermal Energies -1287.550733 Eh
Sum of electronic and thermal Enthalpies -1287.549788 Eh
Sum of electronic and thermal Free Energies -1287.625910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2387 -1.5056 0.8397 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4207 -116.1816 -135.4466 -11.6352 -7.3115 -0.9170

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