GENERAL INFO

Title: 000200952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 N 1
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: -1362.93884692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8605 0.0491 -1.7880 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0713 -85.5189 -102.1176 2.2179 -3.2015 4.1116

JOB |

Energies

Energy Value Units
SCF Done: -1362.93880061 Eh
Zero-point correction 0.206455 Eh
Thermal correction to Energy 0.220668 Eh
Thermal correction to Enthalpy 0.221613 Eh
Thermal correction to Gibbs Free Energy 0.162673 Eh
Sum of electronic and zero-point Energies -1362.732346 Eh
Sum of electronic and thermal Energies -1362.718132 Eh
Sum of electronic and thermal Enthalpies -1362.717188 Eh
Sum of electronic and thermal Free Energies -1362.776127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1195 -2.6239 0.0024 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9125 -99.0632 -84.3088 6.6894 -0.2989 -0.9416

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