GENERAL INFO

Title: 000218144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2NO
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: -1784.16765693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9704 -2.1149 -1.5485 3.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5630 -147.4101 -143.9064 -8.7787 -2.9296 1.6250

JOB |

Energies

Energy Value Units
SCF Done: -1784.16754850 Eh
Zero-point correction 0.331361 Eh
Thermal correction to Energy 0.352995 Eh
Thermal correction to Enthalpy 0.353939 Eh
Thermal correction to Gibbs Free Energy 0.275475 Eh
Sum of electronic and zero-point Energies -1783.836188 Eh
Sum of electronic and thermal Energies -1783.814554 Eh
Sum of electronic and thermal Enthalpies -1783.813610 Eh
Sum of electronic and thermal Free Energies -1783.892074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6880 3.1697 -1.6741 3.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6391 -143.5389 -144.2516 1.4116 -0.9430 -2.3057

Report data Creative Commons License
This HTML file Creative Commons License