GENERAL INFO

Title: 000236928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2N
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: -1550.84519571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3557 3.2966 -0.0001 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2761 -115.0386 -113.7040 1.1450 0.0009 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1550.84519619 Eh
Zero-point correction 0.192277 Eh
Thermal correction to Energy 0.205898 Eh
Thermal correction to Enthalpy 0.206842 Eh
Thermal correction to Gibbs Free Energy 0.150541 Eh
Sum of electronic and zero-point Energies -1550.652919 Eh
Sum of electronic and thermal Energies -1550.639298 Eh
Sum of electronic and thermal Enthalpies -1550.638354 Eh
Sum of electronic and thermal Free Energies -1550.694655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3791 -3.2869 -0.0001 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8964 -113.8121 -113.7042 0.7464 -0.0001 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License