GENERAL INFO

Title: 000276674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O2
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: -1391.56407124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3819 0.8945 -0.2134 3.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9339 -132.4791 -136.4610 3.5568 0.9178 -1.8738

JOB |

Energies

Energy Value Units
SCF Done: -1391.56407901 Eh
Zero-point correction 0.271099 Eh
Thermal correction to Energy 0.290236 Eh
Thermal correction to Enthalpy 0.291180 Eh
Thermal correction to Gibbs Free Energy 0.220765 Eh
Sum of electronic and zero-point Energies -1391.292980 Eh
Sum of electronic and thermal Energies -1391.273843 Eh
Sum of electronic and thermal Enthalpies -1391.272899 Eh
Sum of electronic and thermal Free Energies -1391.343314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4205 0.7178 0.2592 3.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1704 -132.0215 -136.4093 -1.9244 0.9251 1.8608

Report data Creative Commons License
This HTML file Creative Commons License