GENERAL INFO

Title: 000237720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144289
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: -1704.95543944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 0.3128 -0.0722 1.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3142 -141.7724 -126.2954 -0.0531 3.2710 2.1024

JOB |

Energies

Energy Value Units
SCF Done: -1704.95544711 Eh
Zero-point correction 0.282557 Eh
Thermal correction to Energy 0.302958 Eh
Thermal correction to Enthalpy 0.303902 Eh
Thermal correction to Gibbs Free Energy 0.228303 Eh
Sum of electronic and zero-point Energies -1704.672890 Eh
Sum of electronic and thermal Energies -1704.652489 Eh
Sum of electronic and thermal Enthalpies -1704.651545 Eh
Sum of electronic and thermal Free Energies -1704.727145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6227 -0.1642 0.0123 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4952 -141.7788 -125.8356 -1.8124 -3.1744 0.1884

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