GENERAL INFO

Title: 000246866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151374
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: -1704.92670252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9509 1.9105 0.2720 4.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4567 -137.0999 -126.1827 7.1538 2.1887 -2.8765

JOB |

Energies

Energy Value Units
SCF Done: -1704.92668145 Eh
Zero-point correction 0.280981 Eh
Thermal correction to Energy 0.302043 Eh
Thermal correction to Enthalpy 0.302988 Eh
Thermal correction to Gibbs Free Energy 0.227729 Eh
Sum of electronic and zero-point Energies -1704.645700 Eh
Sum of electronic and thermal Energies -1704.624638 Eh
Sum of electronic and thermal Enthalpies -1704.623694 Eh
Sum of electronic and thermal Free Energies -1704.698952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8958 1.9501 -0.5896 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2808 -137.1641 -127.3999 -6.3854 3.1885 4.7541

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