GENERAL INFO

Title: 000086407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 1 O 4
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: -1777.71708307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0991 -3.0409 2.4870 6.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7229 -115.5574 -134.4565 3.9902 1.3701 -0.0528

JOB |

Energies

Energy Value Units
SCF Done: -1777.71709538 Eh
Zero-point correction 0.241020 Eh
Thermal correction to Energy 0.261098 Eh
Thermal correction to Enthalpy 0.262043 Eh
Thermal correction to Gibbs Free Energy 0.187598 Eh
Sum of electronic and zero-point Energies -1777.476076 Eh
Sum of electronic and thermal Energies -1777.455997 Eh
Sum of electronic and thermal Enthalpies -1777.455053 Eh
Sum of electronic and thermal Free Energies -1777.529497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1693 3.0956 -2.2637 6.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4482 -114.0960 -134.0909 -2.2914 -2.1582 0.3783

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