GENERAL INFO

Title: 000024897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 3 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: -1855.49178019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 -4.5683 0.3395 4.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1873 -163.4481 -157.0500 -33.1931 -2.7534 1.3995

JOB |

Energies

Energy Value Units
SCF Done: -1855.49181488 Eh
Zero-point correction 0.336389 Eh
Thermal correction to Energy 0.359655 Eh
Thermal correction to Enthalpy 0.360599 Eh
Thermal correction to Gibbs Free Energy 0.279848 Eh
Sum of electronic and zero-point Energies -1855.155426 Eh
Sum of electronic and thermal Energies -1855.132160 Eh
Sum of electronic and thermal Enthalpies -1855.131216 Eh
Sum of electronic and thermal Free Energies -1855.211967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6957 4.2432 0.3254 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8179 -138.0323 -156.9412 -24.0567 1.7420 -2.5314

Report data Creative Commons License
This HTML file Creative Commons License