GENERAL INFO

Title: 000145273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 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: -1550.81433215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 -1.4498 0.4024 1.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5486 -121.2267 -123.9475 5.0396 -3.6426 2.2404

JOB |

Energies

Energy Value Units
SCF Done: -1550.81432210 Eh
Zero-point correction 0.190386 Eh
Thermal correction to Energy 0.206093 Eh
Thermal correction to Enthalpy 0.207038 Eh
Thermal correction to Gibbs Free Energy 0.144566 Eh
Sum of electronic and zero-point Energies -1550.623936 Eh
Sum of electronic and thermal Energies -1550.608229 Eh
Sum of electronic and thermal Enthalpies -1550.607284 Eh
Sum of electronic and thermal Free Energies -1550.669756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9861 -1.4441 0.1583 1.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1898 -122.9754 -121.9756 -6.2674 -2.0373 -2.5835

Report data Creative Commons License
This HTML file Creative Commons License