GENERAL INFO

Title: 000217294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2NO4
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: -1891.89275294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7846 2.3625 -2.1493 4.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8350 -127.1113 -147.8081 0.5133 3.9035 -7.3122

JOB |

Energies

Energy Value Units
SCF Done: -1891.89273525 Eh
Zero-point correction 0.257088 Eh
Thermal correction to Energy 0.279183 Eh
Thermal correction to Enthalpy 0.280127 Eh
Thermal correction to Gibbs Free Energy 0.202051 Eh
Sum of electronic and zero-point Energies -1891.635648 Eh
Sum of electronic and thermal Energies -1891.613552 Eh
Sum of electronic and thermal Enthalpies -1891.612608 Eh
Sum of electronic and thermal Free Energies -1891.690684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8680 3.1030 0.3154 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8520 -127.1333 -147.5891 1.4763 3.1960 -7.5900

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