GENERAL INFO

Title: 000248228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO3
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: -1704.93842766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9287 -0.7626 1.0158 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9222 -119.8331 -137.8586 5.9122 -6.1683 13.0454

JOB |

Energies

Energy Value Units
SCF Done: -1704.93832484 Eh
Zero-point correction 0.281585 Eh
Thermal correction to Energy 0.302492 Eh
Thermal correction to Enthalpy 0.303436 Eh
Thermal correction to Gibbs Free Energy 0.228184 Eh
Sum of electronic and zero-point Energies -1704.656740 Eh
Sum of electronic and thermal Energies -1704.635833 Eh
Sum of electronic and thermal Enthalpies -1704.634888 Eh
Sum of electronic and thermal Free Energies -1704.710140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9120 1.3103 -0.1701 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2940 -144.5234 -113.8029 7.8376 -3.0194 5.9102

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