GENERAL INFO

Title: 000210510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 2 O 3
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: -1418.52938045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0434 3.1541 4.1816 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3660 -139.2742 -143.9571 -3.3999 5.3132 1.6406

JOB |

Energies

Energy Value Units
SCF Done: -1418.52925573 Eh
Zero-point correction 0.392647 Eh
Thermal correction to Energy 0.414586 Eh
Thermal correction to Enthalpy 0.415530 Eh
Thermal correction to Gibbs Free Energy 0.337943 Eh
Sum of electronic and zero-point Energies -1418.136609 Eh
Sum of electronic and thermal Energies -1418.114669 Eh
Sum of electronic and thermal Enthalpies -1418.113725 Eh
Sum of electronic and thermal Free Energies -1418.191313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -3.6251 -3.7782 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1694 -138.5453 -144.6994 4.0824 -5.7596 4.1580

Report data Creative Commons License
This HTML file Creative Commons License