GENERAL INFO

Title: 000232980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO3
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: -1587.19007028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 1.1479 -0.7394 1.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4906 -117.0180 -110.5113 2.5410 5.8237 -1.5436

JOB |

Energies

Energy Value Units
SCF Done: -1587.19009546 Eh
Zero-point correction 0.197703 Eh
Thermal correction to Energy 0.214090 Eh
Thermal correction to Enthalpy 0.215034 Eh
Thermal correction to Gibbs Free Energy 0.150937 Eh
Sum of electronic and zero-point Energies -1586.992393 Eh
Sum of electronic and thermal Energies -1586.976005 Eh
Sum of electronic and thermal Enthalpies -1586.975061 Eh
Sum of electronic and thermal Free Energies -1587.039159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 1.1911 0.1443 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3223 -112.6965 -109.4507 -1.0541 7.6425 -2.4102

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