GENERAL INFO

Title: 000222440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12ClNO
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: -825.333615187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7881 1.5708 -0.2641 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4542 -70.2058 -62.0489 -1.8691 0.1955 -0.7853

JOB |

Energies

Energy Value Units
SCF Done: -825.333623371 Eh
Zero-point correction 0.174281 Eh
Thermal correction to Energy 0.185448 Eh
Thermal correction to Enthalpy 0.186393 Eh
Thermal correction to Gibbs Free Energy 0.137226 Eh
Sum of electronic and zero-point Energies -825.159342 Eh
Sum of electronic and thermal Energies -825.148175 Eh
Sum of electronic and thermal Enthalpies -825.147231 Eh
Sum of electronic and thermal Free Energies -825.196397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1048 -2.1242 -0.0263 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8040 -68.6771 -61.9619 -5.7293 0.0389 -0.0285

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