GENERAL INFO

Title: 000174443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 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: -1316.42191041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1217 -0.9191 -0.9149 1.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0937 -119.4313 -133.9589 -0.8614 -5.4815 0.3962

JOB |

Energies

Energy Value Units
SCF Done: -1316.42192745 Eh
Zero-point correction 0.266008 Eh
Thermal correction to Energy 0.284620 Eh
Thermal correction to Enthalpy 0.285565 Eh
Thermal correction to Gibbs Free Energy 0.217130 Eh
Sum of electronic and zero-point Energies -1316.155920 Eh
Sum of electronic and thermal Energies -1316.137307 Eh
Sum of electronic and thermal Enthalpies -1316.136363 Eh
Sum of electronic and thermal Free Energies -1316.204798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1762 0.9067 -0.8564 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6818 -119.2516 -133.7307 -1.4310 5.5646 -0.0895

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