GENERAL INFO

Title: 000076727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48566
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: -825.275202324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 0.1958 0.3547 1.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9837 -56.0488 -61.7850 -1.7083 -1.2095 0.4688

JOB |

Energies

Energy Value Units
SCF Done: -825.275206607 Eh
Zero-point correction 0.178080 Eh
Thermal correction to Energy 0.187525 Eh
Thermal correction to Enthalpy 0.188470 Eh
Thermal correction to Gibbs Free Energy 0.142286 Eh
Sum of electronic and zero-point Energies -825.097127 Eh
Sum of electronic and thermal Energies -825.087681 Eh
Sum of electronic and thermal Enthalpies -825.086737 Eh
Sum of electronic and thermal Free Energies -825.132921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 -0.2323 0.3528 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1196 -55.9729 -61.8027 -1.6454 0.9042 -0.0573

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