GENERAL INFO

Title: 000028554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1264.94609125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1584 0.4539 -1.8811 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1833 -123.6413 -123.7072 -3.7077 11.2703 1.8803

JOB |

Energies

Energy Value Units
SCF Done: -1264.94604096 Eh
Zero-point correction 0.330354 Eh
Thermal correction to Energy 0.351378 Eh
Thermal correction to Enthalpy 0.352322 Eh
Thermal correction to Gibbs Free Energy 0.275899 Eh
Sum of electronic and zero-point Energies -1264.615687 Eh
Sum of electronic and thermal Energies -1264.594663 Eh
Sum of electronic and thermal Enthalpies -1264.593719 Eh
Sum of electronic and thermal Free Energies -1264.670141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9563 2.0383 -0.1341 2.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0828 -122.3001 -123.2561 10.9084 -2.3820 2.1428

Report data Creative Commons License
This HTML file Creative Commons License