GENERAL INFO

Title: 000035901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1342.28191779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1199 -1.2882 0.3462 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6893 -129.5957 -137.1914 2.3443 -6.6413 1.0843

JOB |

Energies

Energy Value Units
SCF Done: -1342.28191438 Eh
Zero-point correction 0.366037 Eh
Thermal correction to Energy 0.387647 Eh
Thermal correction to Enthalpy 0.388591 Eh
Thermal correction to Gibbs Free Energy 0.313500 Eh
Sum of electronic and zero-point Energies -1341.915878 Eh
Sum of electronic and thermal Energies -1341.894268 Eh
Sum of electronic and thermal Enthalpies -1341.893324 Eh
Sum of electronic and thermal Free Energies -1341.968415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 -0.7241 -1.1144 1.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5305 -131.6092 -135.7671 1.7952 -6.3516 3.8415

Report data Creative Commons License
This HTML file Creative Commons License