GENERAL INFO

Title: 000249443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO4
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: -1778.93011925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3217 -1.0426 -1.0094 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1837 -119.0639 -139.4768 0.8525 -6.4085 -16.5423

JOB |

Energies

Energy Value Units
SCF Done: -1778.93006331 Eh
Zero-point correction 0.263020 Eh
Thermal correction to Energy 0.283903 Eh
Thermal correction to Enthalpy 0.284847 Eh
Thermal correction to Gibbs Free Energy 0.210168 Eh
Sum of electronic and zero-point Energies -1778.667044 Eh
Sum of electronic and thermal Energies -1778.646161 Eh
Sum of electronic and thermal Enthalpies -1778.645216 Eh
Sum of electronic and thermal Free Energies -1778.719895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 -1.1749 0.8039 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8803 -123.9175 -134.0858 0.7229 -6.9890 18.6705

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