GENERAL INFO

Title: 000253781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2O3
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: -1680.44786822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3312 1.0162 0.1451 6.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4179 -121.7722 -126.6794 5.9642 3.1879 3.4899

JOB |

Energies

Energy Value Units
SCF Done: -1680.44787384 Eh
Zero-point correction 0.219348 Eh
Thermal correction to Energy 0.237308 Eh
Thermal correction to Enthalpy 0.238252 Eh
Thermal correction to Gibbs Free Energy 0.170087 Eh
Sum of electronic and zero-point Energies -1680.228525 Eh
Sum of electronic and thermal Energies -1680.210566 Eh
Sum of electronic and thermal Enthalpies -1680.209621 Eh
Sum of electronic and thermal Free Energies -1680.277787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3014 -0.8208 -0.8655 6.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0829 -122.6644 -125.4964 -5.9074 -1.1871 4.4011

Report data Creative Commons License
This HTML file Creative Commons License