GENERAL INFO

Title: 000047446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 5 N 1 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: -2889.94605868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5811 -2.4268 0.0611 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2809 -139.2816 -142.7438 -5.9594 2.4065 -2.7965

JOB |

Energies

Energy Value Units
SCF Done: -2889.94609228 Eh
Zero-point correction 0.150073 Eh
Thermal correction to Energy 0.168350 Eh
Thermal correction to Enthalpy 0.169294 Eh
Thermal correction to Gibbs Free Energy 0.100365 Eh
Sum of electronic and zero-point Energies -2889.796019 Eh
Sum of electronic and thermal Energies -2889.777742 Eh
Sum of electronic and thermal Enthalpies -2889.776798 Eh
Sum of electronic and thermal Free Energies -2889.845727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5960 -1.8204 -1.5915 2.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7718 -137.6657 -144.1535 -5.1455 -2.0660 1.3061

Report data Creative Commons License
This HTML file Creative Commons License