GENERAL INFO

Title: 000046447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1171.27357628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 2.3278 2.4583 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1714 -112.2940 -109.0862 3.8740 -7.3422 2.3494

JOB |

Energies

Energy Value Units
SCF Done: -1171.27356896 Eh
Zero-point correction 0.291201 Eh
Thermal correction to Energy 0.309731 Eh
Thermal correction to Enthalpy 0.310676 Eh
Thermal correction to Gibbs Free Energy 0.244186 Eh
Sum of electronic and zero-point Energies -1170.982368 Eh
Sum of electronic and thermal Energies -1170.963838 Eh
Sum of electronic and thermal Enthalpies -1170.962893 Eh
Sum of electronic and thermal Free Energies -1171.029383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3153 -2.7454 1.7764 3.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4194 -109.9282 -110.5115 1.6197 8.4601 -2.0570

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