GENERAL INFO

Title: 000142177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 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: -1496.73846775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.0731 1.6500 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1411 -109.0180 -116.5058 -0.0018 0.0017 9.2271

JOB |

Energies

Energy Value Units
SCF Done: -1496.73852574 Eh
Zero-point correction 0.199904 Eh
Thermal correction to Energy 0.213180 Eh
Thermal correction to Enthalpy 0.214125 Eh
Thermal correction to Gibbs Free Energy 0.159369 Eh
Sum of electronic and zero-point Energies -1496.538621 Eh
Sum of electronic and thermal Energies -1496.525345 Eh
Sum of electronic and thermal Enthalpies -1496.524401 Eh
Sum of electronic and thermal Free Energies -1496.579157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1623 0.0000 -1.5310 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1549 -97.1413 -114.9896 0.0001 -8.5864 0.0000

Report data Creative Commons License
This HTML file Creative Commons License