GENERAL INFO

Title: 000089852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57767
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: -825.319196489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 2.1986 -1.6360 3.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7159 -66.7979 -61.3253 -11.3865 -4.4678 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -825.319139989 Eh
Zero-point correction 0.174948 Eh
Thermal correction to Energy 0.186400 Eh
Thermal correction to Enthalpy 0.187344 Eh
Thermal correction to Gibbs Free Energy 0.135523 Eh
Sum of electronic and zero-point Energies -825.144192 Eh
Sum of electronic and thermal Energies -825.132740 Eh
Sum of electronic and thermal Enthalpies -825.131796 Eh
Sum of electronic and thermal Free Energies -825.183617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7854 2.2019 1.7634 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3994 -65.5594 -61.1254 12.6372 -2.7663 -0.9965

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