GENERAL INFO

Title: 000120901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 2
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: -1286.91274089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9430 2.4159 -0.1405 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7975 -139.9384 -116.9779 10.3840 0.6177 2.7865

JOB |

Energies

Energy Value Units
SCF Done: -1286.91268711 Eh
Zero-point correction 0.350491 Eh
Thermal correction to Energy 0.369870 Eh
Thermal correction to Enthalpy 0.370814 Eh
Thermal correction to Gibbs Free Energy 0.299101 Eh
Sum of electronic and zero-point Energies -1286.562196 Eh
Sum of electronic and thermal Energies -1286.542817 Eh
Sum of electronic and thermal Enthalpies -1286.541873 Eh
Sum of electronic and thermal Free Energies -1286.613587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1541 -2.1305 0.1868 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9991 -142.1147 -116.9980 -10.9610 -1.1327 2.4915

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