GENERAL INFO

Title: 000208360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1300.16328850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 1.0971 -1.3887 2.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8502 -125.2375 -134.5187 13.2063 1.4778 -12.9771

JOB |

Energies

Energy Value Units
SCF Done: -1300.16329718 Eh
Zero-point correction 0.264367 Eh
Thermal correction to Energy 0.281383 Eh
Thermal correction to Enthalpy 0.282327 Eh
Thermal correction to Gibbs Free Energy 0.218857 Eh
Sum of electronic and zero-point Energies -1299.898930 Eh
Sum of electronic and thermal Energies -1299.881914 Eh
Sum of electronic and thermal Enthalpies -1299.880970 Eh
Sum of electronic and thermal Free Energies -1299.944440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 -1.2746 1.4307 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9118 -122.7082 -133.6060 -13.3981 -2.3911 -12.9046

Report data Creative Commons License
This HTML file Creative Commons License