GENERAL INFO

Title: 000016844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 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: -825.310390837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 3.8833 -1.6330 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7831 -63.4387 -61.6299 -4.0689 2.4355 0.5684

JOB |

Energies

Energy Value Units
SCF Done: -825.310390016 Eh
Zero-point correction 0.174925 Eh
Thermal correction to Energy 0.186168 Eh
Thermal correction to Enthalpy 0.187112 Eh
Thermal correction to Gibbs Free Energy 0.136446 Eh
Sum of electronic and zero-point Energies -825.135465 Eh
Sum of electronic and thermal Energies -825.124222 Eh
Sum of electronic and thermal Enthalpies -825.123278 Eh
Sum of electronic and thermal Free Energies -825.173944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3822 3.9292 1.7301 6.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7568 -63.7865 -61.6736 2.9196 1.9844 -0.7354

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