GENERAL INFO

Title: 000069898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 N 1 O 4 P 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: -1847.02138929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0752 1.7106 -0.1081 2.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8262 -101.0691 -102.3175 0.8162 1.2846 1.5279

JOB |

Energies

Energy Value Units
SCF Done: -1847.02141803 Eh
Zero-point correction 0.100116 Eh
Thermal correction to Energy 0.114202 Eh
Thermal correction to Enthalpy 0.115147 Eh
Thermal correction to Gibbs Free Energy 0.055570 Eh
Sum of electronic and zero-point Energies -1846.921302 Eh
Sum of electronic and thermal Energies -1846.907216 Eh
Sum of electronic and thermal Enthalpies -1846.906272 Eh
Sum of electronic and thermal Free Energies -1846.965848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1385 -1.3898 -0.8620 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2144 -100.5351 -103.1111 1.4183 -1.6728 -0.3137

Report data Creative Commons License
This HTML file Creative Commons License