GENERAL INFO

Title: 000035665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 7 N 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: -3652.63318769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.1825 -0.0004 2.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9600 -145.6029 -149.9624 0.0009 2.8705 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3652.63319466 Eh
Zero-point correction 0.106951 Eh
Thermal correction to Energy 0.125230 Eh
Thermal correction to Enthalpy 0.126174 Eh
Thermal correction to Gibbs Free Energy 0.056071 Eh
Sum of electronic and zero-point Energies -3652.526244 Eh
Sum of electronic and thermal Energies -3652.507964 Eh
Sum of electronic and thermal Enthalpies -3652.507020 Eh
Sum of electronic and thermal Free Energies -3652.577124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.1827 0.0004 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2363 -145.8769 -149.6843 0.0014 2.8568 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License