GENERAL INFO

Title: 000042321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1415.97054418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 -0.5725 -1.3287 1.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7727 -138.2824 -140.5290 -10.2815 -2.6235 4.0986

JOB |

Energies

Energy Value Units
SCF Done: -1415.97049185 Eh
Zero-point correction 0.332182 Eh
Thermal correction to Energy 0.352805 Eh
Thermal correction to Enthalpy 0.353749 Eh
Thermal correction to Gibbs Free Energy 0.280572 Eh
Sum of electronic and zero-point Energies -1415.638309 Eh
Sum of electronic and thermal Energies -1415.617687 Eh
Sum of electronic and thermal Enthalpies -1415.616743 Eh
Sum of electronic and thermal Free Energies -1415.689919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1201 0.5939 1.3241 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9892 -136.0073 -140.6624 9.7477 1.6512 4.2249

Report data Creative Commons License
This HTML file Creative Commons License