GENERAL INFO

Title: 000013078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3
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: -1880.02923832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 -0.4154 -1.5475 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1480 -122.3842 -102.8412 2.2563 -2.8510 -3.6819

JOB |

Energies

Energy Value Units
SCF Done: -1880.02922873 Eh
Zero-point correction 0.177294 Eh
Thermal correction to Energy 0.191732 Eh
Thermal correction to Enthalpy 0.192676 Eh
Thermal correction to Gibbs Free Energy 0.131267 Eh
Sum of electronic and zero-point Energies -1879.851935 Eh
Sum of electronic and thermal Energies -1879.837497 Eh
Sum of electronic and thermal Enthalpies -1879.836553 Eh
Sum of electronic and thermal Free Energies -1879.897961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.2324 1.5831 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9815 -121.3360 -103.7497 -2.7625 -3.0417 5.7932

Report data Creative Commons License
This HTML file Creative Commons License