GENERAL INFO

Title: 000034126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 2 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: -1341.03787196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9997 5.9899 -0.5586 6.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1439 -125.6074 -131.5440 -0.0591 -3.0798 -5.2592

JOB |

Energies

Energy Value Units
SCF Done: -1341.03783502 Eh
Zero-point correction 0.342632 Eh
Thermal correction to Energy 0.363448 Eh
Thermal correction to Enthalpy 0.364392 Eh
Thermal correction to Gibbs Free Energy 0.288902 Eh
Sum of electronic and zero-point Energies -1340.695203 Eh
Sum of electronic and thermal Energies -1340.674387 Eh
Sum of electronic and thermal Enthalpies -1340.673443 Eh
Sum of electronic and thermal Free Energies -1340.748933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3021 5.9734 1.1918 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3541 -123.3419 -133.5793 0.5012 -3.5277 -3.1572

Report data Creative Commons License
This HTML file Creative Commons License