GENERAL INFO

Title: 000118039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1267.10636825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 1.2553 -1.2020 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7535 -120.0510 -133.6136 1.7903 9.8189 -3.9690

JOB |

Energies

Energy Value Units
SCF Done: -1267.10631090 Eh
Zero-point correction 0.360318 Eh
Thermal correction to Energy 0.381629 Eh
Thermal correction to Enthalpy 0.382574 Eh
Thermal correction to Gibbs Free Energy 0.307879 Eh
Sum of electronic and zero-point Energies -1266.745993 Eh
Sum of electronic and thermal Energies -1266.724681 Eh
Sum of electronic and thermal Enthalpies -1266.723737 Eh
Sum of electronic and thermal Free Energies -1266.798432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 1.5543 0.0205 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5887 -119.2537 -128.2572 -3.5805 10.7372 2.1863

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