GENERAL INFO

Title: 000039017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 1
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: -1380.08866017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6012 -2.3439 0.0251 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8845 -153.9467 -146.1075 -0.0554 3.4175 3.2760

JOB |

Energies

Energy Value Units
SCF Done: -1380.08861055 Eh
Zero-point correction 0.358386 Eh
Thermal correction to Energy 0.378631 Eh
Thermal correction to Enthalpy 0.379575 Eh
Thermal correction to Gibbs Free Energy 0.307304 Eh
Sum of electronic and zero-point Energies -1379.730224 Eh
Sum of electronic and thermal Energies -1379.709980 Eh
Sum of electronic and thermal Enthalpies -1379.709036 Eh
Sum of electronic and thermal Free Energies -1379.781307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1280 0.5983 0.1036 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7413 -150.1785 -146.2873 -7.8598 -4.2211 -2.0491

Report data Creative Commons License
This HTML file Creative Commons License