GENERAL INFO

Title: 000222646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132485
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: -1778.90614469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4278 0.4743 -1.1194 8.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5726 -124.0391 -139.5726 3.8259 -3.9638 -0.6893

JOB |

Energies

Energy Value Units
SCF Done: -1778.90610939 Eh
Zero-point correction 0.261617 Eh
Thermal correction to Energy 0.283017 Eh
Thermal correction to Enthalpy 0.283961 Eh
Thermal correction to Gibbs Free Energy 0.206309 Eh
Sum of electronic and zero-point Energies -1778.644492 Eh
Sum of electronic and thermal Energies -1778.623093 Eh
Sum of electronic and thermal Enthalpies -1778.622148 Eh
Sum of electronic and thermal Free Energies -1778.699801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5136 -0.1292 -0.1229 8.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4863 -128.5090 -133.4221 1.1829 7.7704 6.8860

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