GENERAL INFO

Title: 000144996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 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: -866.678581926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3391 -1.7166 1.1817 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5642 -75.4616 -75.9430 -4.3631 2.1404 0.7572

JOB |

Energies

Energy Value Units
SCF Done: -866.678548107 Eh
Zero-point correction 0.235404 Eh
Thermal correction to Energy 0.246284 Eh
Thermal correction to Enthalpy 0.247228 Eh
Thermal correction to Gibbs Free Energy 0.199727 Eh
Sum of electronic and zero-point Energies -866.443145 Eh
Sum of electronic and thermal Energies -866.432264 Eh
Sum of electronic and thermal Enthalpies -866.431320 Eh
Sum of electronic and thermal Free Energies -866.478821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8254 0.6168 1.2046 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3460 -72.2096 -75.9039 -2.5673 -1.9707 0.2996

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