GENERAL INFO

Title: 000222365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO
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: -902.643186002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4579 0.3743 1.0268 2.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9002 -74.4680 -81.0118 2.2910 2.8058 -3.6725

JOB |

Energies

Energy Value Units
SCF Done: -902.643140595 Eh
Zero-point correction 0.212494 Eh
Thermal correction to Energy 0.223913 Eh
Thermal correction to Enthalpy 0.224857 Eh
Thermal correction to Gibbs Free Energy 0.173186 Eh
Sum of electronic and zero-point Energies -902.430647 Eh
Sum of electronic and thermal Energies -902.419228 Eh
Sum of electronic and thermal Enthalpies -902.418283 Eh
Sum of electronic and thermal Free Energies -902.469955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0626 -1.7010 0.2982 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4134 -84.8175 -72.6266 0.7790 1.0319 -0.6822

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