GENERAL INFO

Title: 000018996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 2 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: -1746.35604191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2171 1.7426 0.4696 4.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8144 -140.6386 -140.6934 6.1993 -2.6217 0.6777

JOB |

Energies

Energy Value Units
SCF Done: -1746.35603281 Eh
Zero-point correction 0.340399 Eh
Thermal correction to Energy 0.361002 Eh
Thermal correction to Enthalpy 0.361946 Eh
Thermal correction to Gibbs Free Energy 0.288962 Eh
Sum of electronic and zero-point Energies -1746.015634 Eh
Sum of electronic and thermal Energies -1745.995031 Eh
Sum of electronic and thermal Enthalpies -1745.994087 Eh
Sum of electronic and thermal Free Energies -1746.067071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2312 1.7367 -0.3505 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1622 -140.5942 -140.7947 -5.1908 -3.3873 -0.9089

Report data Creative Commons License
This HTML file Creative Commons License