GENERAL INFO

Title: 000049100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 N 1 O 2
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: -1359.85639197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6516 1.0096 0.9970 3.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9514 -85.8058 -77.4102 2.7006 -2.9191 -1.1362

JOB |

Energies

Energy Value Units
SCF Done: -1359.85639073 Eh
Zero-point correction 0.170789 Eh
Thermal correction to Energy 0.184232 Eh
Thermal correction to Enthalpy 0.185176 Eh
Thermal correction to Gibbs Free Energy 0.127343 Eh
Sum of electronic and zero-point Energies -1359.685602 Eh
Sum of electronic and thermal Energies -1359.672158 Eh
Sum of electronic and thermal Enthalpies -1359.671214 Eh
Sum of electronic and thermal Free Energies -1359.729048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6324 1.1470 0.8931 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8937 -86.0434 -77.1799 3.0159 -2.4489 -0.6307

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