GENERAL INFO

Title: 000207243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2NO4
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: -1777.61329400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7555 1.8045 1.5272 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0035 -132.2425 -120.2959 6.5805 -4.7062 -4.7626

JOB |

Energies

Energy Value Units
SCF Done: -1777.61332058 Eh
Zero-point correction 0.237641 Eh
Thermal correction to Energy 0.258793 Eh
Thermal correction to Enthalpy 0.259737 Eh
Thermal correction to Gibbs Free Energy 0.182876 Eh
Sum of electronic and zero-point Energies -1777.375679 Eh
Sum of electronic and thermal Energies -1777.354527 Eh
Sum of electronic and thermal Enthalpies -1777.353583 Eh
Sum of electronic and thermal Free Energies -1777.430445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8906 1.5679 1.4484 4.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7155 -135.2403 -120.5076 4.9308 -7.0528 2.3678

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