GENERAL INFO

Title: 000045347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 1 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: -1250.07653604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7540 -0.5316 -0.1604 0.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8912 -116.5728 -123.1842 16.6373 -0.4089 1.8311

JOB |

Energies

Energy Value Units
SCF Done: -1250.07652487 Eh
Zero-point correction 0.363666 Eh
Thermal correction to Energy 0.385694 Eh
Thermal correction to Enthalpy 0.386638 Eh
Thermal correction to Gibbs Free Energy 0.306584 Eh
Sum of electronic and zero-point Energies -1249.712859 Eh
Sum of electronic and thermal Energies -1249.690831 Eh
Sum of electronic and thermal Enthalpies -1249.689887 Eh
Sum of electronic and thermal Free Energies -1249.769941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 0.4789 0.1422 0.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3198 -113.9207 -123.3370 -13.9913 1.1683 1.1795

Report data Creative Commons License
This HTML file Creative Commons License