GENERAL INFO

Title: 000279516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO4
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: -1818.16307818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1390 -0.5005 2.1102 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3667 -130.7220 -147.3795 9.9045 0.3792 -13.1833

JOB |

Energies

Energy Value Units
SCF Done: -1818.16307450 Eh
Zero-point correction 0.289220 Eh
Thermal correction to Energy 0.312224 Eh
Thermal correction to Enthalpy 0.313168 Eh
Thermal correction to Gibbs Free Energy 0.232316 Eh
Sum of electronic and zero-point Energies -1817.873854 Eh
Sum of electronic and thermal Energies -1817.850850 Eh
Sum of electronic and thermal Enthalpies -1817.849906 Eh
Sum of electronic and thermal Free Energies -1817.930758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1234 -0.5839 -2.1043 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2889 -129.2235 -148.1510 -9.5861 2.5570 12.3962

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