GENERAL INFO

Title: 000207569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 2 O 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: -1679.32231194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0203 2.7386 1.1754 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1481 -110.8588 -115.8218 9.7788 0.1747 3.0860

JOB |

Energies

Energy Value Units
SCF Done: -1679.32231159 Eh
Zero-point correction 0.198205 Eh
Thermal correction to Energy 0.214949 Eh
Thermal correction to Enthalpy 0.215893 Eh
Thermal correction to Gibbs Free Energy 0.150523 Eh
Sum of electronic and zero-point Energies -1679.124107 Eh
Sum of electronic and thermal Energies -1679.107362 Eh
Sum of electronic and thermal Enthalpies -1679.106418 Eh
Sum of electronic and thermal Free Energies -1679.171789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0289 2.9471 -0.4025 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2518 -109.6216 -117.1485 -11.6508 -2.6592 -1.3800

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