GENERAL INFO

Title: 000053016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.35751274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7043 4.0458 -0.2672 7.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2119 -82.3828 -98.6433 -6.6505 -11.2488 -5.2440

JOB |

Energies

Energy Value Units
SCF Done: -1148.35743108 Eh
Zero-point correction 0.254810 Eh
Thermal correction to Energy 0.270201 Eh
Thermal correction to Enthalpy 0.271145 Eh
Thermal correction to Gibbs Free Energy 0.209887 Eh
Sum of electronic and zero-point Energies -1148.102621 Eh
Sum of electronic and thermal Energies -1148.087230 Eh
Sum of electronic and thermal Enthalpies -1148.086286 Eh
Sum of electronic and thermal Free Energies -1148.147545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3960 4.3131 -0.2865 9.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0732 -82.7481 -97.6360 -4.6478 -12.2928 -4.5944

Report data Creative Commons License
This HTML file Creative Commons License