GENERAL INFO

Title: 000210120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1283.16075456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0147 1.3178 0.6760 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9629 -134.1629 -131.9356 -5.6566 -1.5531 1.3547

JOB |

Energies

Energy Value Units
SCF Done: -1283.16067485 Eh
Zero-point correction 0.350571 Eh
Thermal correction to Energy 0.371206 Eh
Thermal correction to Enthalpy 0.372150 Eh
Thermal correction to Gibbs Free Energy 0.299299 Eh
Sum of electronic and zero-point Energies -1282.810104 Eh
Sum of electronic and thermal Energies -1282.789469 Eh
Sum of electronic and thermal Enthalpies -1282.788525 Eh
Sum of electronic and thermal Free Energies -1282.861375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9333 1.6666 0.6326 6.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5476 -134.1757 -131.8654 -5.4129 -1.6093 1.0878

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