GENERAL INFO

Title: 000113995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 3 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: -1321.12269832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -3.2598 0.2591 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4128 -122.7672 -138.4370 15.7630 -1.1337 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1321.12268860 Eh
Zero-point correction 0.352178 Eh
Thermal correction to Energy 0.374218 Eh
Thermal correction to Enthalpy 0.375162 Eh
Thermal correction to Gibbs Free Energy 0.298740 Eh
Sum of electronic and zero-point Energies -1320.770511 Eh
Sum of electronic and thermal Energies -1320.748471 Eh
Sum of electronic and thermal Enthalpies -1320.747527 Eh
Sum of electronic and thermal Free Energies -1320.823949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 3.2401 -0.6215 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1806 -118.8689 -138.4179 -14.7894 2.6163 -1.3946

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