GENERAL INFO

Title: 000040804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 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: -1305.19311332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8134 -1.3769 -2.7107 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7527 -131.2569 -138.5986 3.2435 2.5867 -2.8089

JOB |

Energies

Energy Value Units
SCF Done: -1305.19312270 Eh
Zero-point correction 0.370416 Eh
Thermal correction to Energy 0.390107 Eh
Thermal correction to Enthalpy 0.391052 Eh
Thermal correction to Gibbs Free Energy 0.320331 Eh
Sum of electronic and zero-point Energies -1304.822707 Eh
Sum of electronic and thermal Energies -1304.803015 Eh
Sum of electronic and thermal Enthalpies -1304.802071 Eh
Sum of electronic and thermal Free Energies -1304.872792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6249 1.6119 2.7694 4.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1222 -131.4214 -138.6451 -3.0115 -2.9423 -3.1790

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