GENERAL INFO

Title: 000169303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 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: -1015.33565755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 2.1750 0.2092 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8531 -81.9209 -100.4782 3.8938 0.7841 1.8431

JOB |

Energies

Energy Value Units
SCF Done: -1015.33568377 Eh
Zero-point correction 0.189754 Eh
Thermal correction to Energy 0.202331 Eh
Thermal correction to Enthalpy 0.203275 Eh
Thermal correction to Gibbs Free Energy 0.148677 Eh
Sum of electronic and zero-point Energies -1015.145930 Eh
Sum of electronic and thermal Energies -1015.133353 Eh
Sum of electronic and thermal Enthalpies -1015.132409 Eh
Sum of electronic and thermal Free Energies -1015.187007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6100 2.2967 -0.0041 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6581 -80.7116 -100.6495 -0.8151 0.0545 0.0695

Report data Creative Commons License
This HTML file Creative Commons License