GENERAL INFO

Title: 000264447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3
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: -1956.12517821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 -1.5396 0.3055 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0183 -119.8546 -125.0587 7.5815 -3.1420 7.6738

JOB |

Energies

Energy Value Units
SCF Done: -1956.12522510 Eh
Zero-point correction 0.189561 Eh
Thermal correction to Energy 0.204561 Eh
Thermal correction to Enthalpy 0.205505 Eh
Thermal correction to Gibbs Free Energy 0.146383 Eh
Sum of electronic and zero-point Energies -1955.935664 Eh
Sum of electronic and thermal Energies -1955.920664 Eh
Sum of electronic and thermal Enthalpies -1955.919720 Eh
Sum of electronic and thermal Free Energies -1955.978843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 -2.0080 -0.1055 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2136 -116.8906 -122.1417 -6.6089 -3.8826 -6.8163

Report data Creative Commons License
This HTML file Creative Commons License