GENERAL INFO

Title: 000115968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 2 N 1 O 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: -1285.85281341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 2.1160 0.9521 2.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1932 -81.4196 -72.5178 4.3159 1.4186 7.8808

JOB |

Energies

Energy Value Units
SCF Done: -1285.85276698 Eh
Zero-point correction 0.188203 Eh
Thermal correction to Energy 0.200618 Eh
Thermal correction to Enthalpy 0.201562 Eh
Thermal correction to Gibbs Free Energy 0.146433 Eh
Sum of electronic and zero-point Energies -1285.664564 Eh
Sum of electronic and thermal Energies -1285.652149 Eh
Sum of electronic and thermal Enthalpies -1285.651205 Eh
Sum of electronic and thermal Free Energies -1285.706334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 2.1211 -1.0774 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8655 -80.3589 -71.8180 -3.2724 1.0984 -7.4808

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