GENERAL INFO

Title: 000245085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23ClN2
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: -1115.85379447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2590 -0.9032 0.3655 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8685 -107.9665 -113.5418 -3.4349 11.7579 -5.2749

JOB |

Energies

Energy Value Units
SCF Done: -1115.85383142 Eh
Zero-point correction 0.343742 Eh
Thermal correction to Energy 0.362879 Eh
Thermal correction to Enthalpy 0.363823 Eh
Thermal correction to Gibbs Free Energy 0.293928 Eh
Sum of electronic and zero-point Energies -1115.510089 Eh
Sum of electronic and thermal Energies -1115.490952 Eh
Sum of electronic and thermal Enthalpies -1115.490008 Eh
Sum of electronic and thermal Free Energies -1115.559904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2590 0.6347 0.7382 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8628 -105.3434 -114.8826 9.4000 -3.2108 3.3594

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