GENERAL INFO

Title: 000299195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2
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: -1652.58886272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0424 -2.3911 1.1444 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4290 -131.9020 -140.6680 12.8323 -3.4598 1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1652.58887905 Eh
Zero-point correction 0.289464 Eh
Thermal correction to Energy 0.307941 Eh
Thermal correction to Enthalpy 0.308885 Eh
Thermal correction to Gibbs Free Energy 0.240925 Eh
Sum of electronic and zero-point Energies -1652.299415 Eh
Sum of electronic and thermal Energies -1652.280938 Eh
Sum of electronic and thermal Enthalpies -1652.279994 Eh
Sum of electronic and thermal Free Energies -1652.347954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 2.1902 -0.7538 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9523 -125.3369 -139.8180 -10.5936 2.0107 0.6542

Report data Creative Commons License
This HTML file Creative Commons License