GENERAL INFO

Title: 000054937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 1
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: -1914.72647759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3568 2.6577 0.0000 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6191 -116.0261 -115.1491 4.9768 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1914.72650421 Eh
Zero-point correction 0.132164 Eh
Thermal correction to Energy 0.144978 Eh
Thermal correction to Enthalpy 0.145922 Eh
Thermal correction to Gibbs Free Energy 0.091712 Eh
Sum of electronic and zero-point Energies -1914.594340 Eh
Sum of electronic and thermal Energies -1914.581526 Eh
Sum of electronic and thermal Enthalpies -1914.580582 Eh
Sum of electronic and thermal Free Energies -1914.634792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9678 -2.5009 0.0000 2.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0718 -111.7169 -115.1494 9.1608 -0.0007 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License