GENERAL INFO

Title: 000260369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22ClN
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: -1098.61827993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4928 -2.0291 -0.4858 2.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0235 -105.4796 -113.9322 6.0144 0.0004 1.4625

JOB |

Energies

Energy Value Units
SCF Done: -1098.61821818 Eh
Zero-point correction 0.332288 Eh
Thermal correction to Energy 0.350535 Eh
Thermal correction to Enthalpy 0.351479 Eh
Thermal correction to Gibbs Free Energy 0.283409 Eh
Sum of electronic and zero-point Energies -1098.285930 Eh
Sum of electronic and thermal Energies -1098.267683 Eh
Sum of electronic and thermal Enthalpies -1098.266739 Eh
Sum of electronic and thermal Free Energies -1098.334809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5625 2.0162 -0.2749 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9326 -104.4386 -114.1333 5.0764 0.7299 -0.8910

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