GENERAL INFO

Title: 000086102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53840
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: -1321.17957447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 -5.3908 -0.7487 5.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6862 -134.9547 -135.8361 4.3605 2.6441 -5.6993

JOB |

Energies

Energy Value Units
SCF Done: -1321.17944153 Eh
Zero-point correction 0.353396 Eh
Thermal correction to Energy 0.374987 Eh
Thermal correction to Enthalpy 0.375931 Eh
Thermal correction to Gibbs Free Energy 0.301084 Eh
Sum of electronic and zero-point Energies -1320.826045 Eh
Sum of electronic and thermal Energies -1320.804455 Eh
Sum of electronic and thermal Enthalpies -1320.803510 Eh
Sum of electronic and thermal Free Energies -1320.878358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4929 -4.7174 -0.4277 5.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9446 -139.0528 -135.2525 7.9710 1.3622 -6.0631

Report data Creative Commons License
This HTML file Creative Commons License