GENERAL INFO

Title: 000287847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClN2
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: -1114.64188694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2260 2.2558 0.0678 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7857 -116.7664 -105.7692 7.9406 -4.6906 -2.1868

JOB |

Energies

Energy Value Units
SCF Done: -1114.64187276 Eh
Zero-point correction 0.324787 Eh
Thermal correction to Energy 0.341909 Eh
Thermal correction to Enthalpy 0.342853 Eh
Thermal correction to Gibbs Free Energy 0.277899 Eh
Sum of electronic and zero-point Energies -1114.317086 Eh
Sum of electronic and thermal Energies -1114.299964 Eh
Sum of electronic and thermal Enthalpies -1114.299020 Eh
Sum of electronic and thermal Free Energies -1114.363973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -2.1269 -0.5161 2.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5009 -113.7177 -107.3871 -8.0128 2.9630 -4.1240

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