GENERAL INFO

Title: 000111756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1759.06361675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4024 1.5050 -0.5662 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6020 -135.7194 -131.8938 -9.5939 1.4330 -4.1286

JOB |

Energies

Energy Value Units
SCF Done: -1759.06361944 Eh
Zero-point correction 0.274100 Eh
Thermal correction to Energy 0.296300 Eh
Thermal correction to Enthalpy 0.297244 Eh
Thermal correction to Gibbs Free Energy 0.217411 Eh
Sum of electronic and zero-point Energies -1758.789519 Eh
Sum of electronic and thermal Energies -1758.767319 Eh
Sum of electronic and thermal Enthalpies -1758.766375 Eh
Sum of electronic and thermal Free Energies -1758.846209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5157 0.5178 0.6354 8.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1416 -133.6383 -131.6174 6.2212 0.9443 4.3197

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