GENERAL INFO

Title: 000190300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 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: -1625.29074305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2845 -2.8489 -0.9342 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0955 -114.4552 -113.0082 -2.3876 -1.1075 0.0607

JOB |

Energies

Energy Value Units
SCF Done: -1625.29075493 Eh
Zero-point correction 0.201825 Eh
Thermal correction to Energy 0.219112 Eh
Thermal correction to Enthalpy 0.220056 Eh
Thermal correction to Gibbs Free Energy 0.154873 Eh
Sum of electronic and zero-point Energies -1625.088930 Eh
Sum of electronic and thermal Energies -1625.071643 Eh
Sum of electronic and thermal Enthalpies -1625.070699 Eh
Sum of electronic and thermal Free Energies -1625.135882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 2.8744 -0.9301 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2237 -114.9054 -112.9962 -3.3125 1.2840 -0.0117

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