GENERAL INFO

Title: 000296059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28ClNO
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: -1139.33662685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3168 -0.4826 -1.1450 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6147 -114.4420 -117.4936 3.0485 -7.9170 5.0280

JOB |

Energies

Energy Value Units
SCF Done: -1139.33653532 Eh
Zero-point correction 0.398331 Eh
Thermal correction to Energy 0.418978 Eh
Thermal correction to Enthalpy 0.419922 Eh
Thermal correction to Gibbs Free Energy 0.344901 Eh
Sum of electronic and zero-point Energies -1138.938204 Eh
Sum of electronic and thermal Energies -1138.917557 Eh
Sum of electronic and thermal Enthalpies -1138.916613 Eh
Sum of electronic and thermal Free Energies -1138.991634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3002 -0.0167 -1.2724 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5685 -118.1911 -114.4711 6.4931 -6.7413 5.4464

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