GENERAL INFO

Title: 000059931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1227.83662215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -4.3152 -2.4043 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9243 -120.4582 -116.7505 1.6399 -1.2527 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -1227.83666871 Eh
Zero-point correction 0.332387 Eh
Thermal correction to Energy 0.352557 Eh
Thermal correction to Enthalpy 0.353501 Eh
Thermal correction to Gibbs Free Energy 0.283502 Eh
Sum of electronic and zero-point Energies -1227.504281 Eh
Sum of electronic and thermal Energies -1227.484112 Eh
Sum of electronic and thermal Enthalpies -1227.483168 Eh
Sum of electronic and thermal Free Energies -1227.553167 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 -4.1376 2.6689 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5876 -119.7544 -116.6304 -2.1902 -0.7250 1.0774

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