GENERAL INFO

Title: 000292739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24ClN3
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: -1171.10906479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7549 3.3944 0.0274 7.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7203 -119.1144 -118.5491 -20.8672 -0.1117 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -1171.10906540 Eh
Zero-point correction 0.359473 Eh
Thermal correction to Energy 0.380530 Eh
Thermal correction to Enthalpy 0.381474 Eh
Thermal correction to Gibbs Free Energy 0.305739 Eh
Sum of electronic and zero-point Energies -1170.749593 Eh
Sum of electronic and thermal Energies -1170.728536 Eh
Sum of electronic and thermal Enthalpies -1170.727591 Eh
Sum of electronic and thermal Free Energies -1170.803326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7275 -3.4486 0.0075 7.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0886 -119.6461 -118.5509 20.8972 -0.0133 0.0220

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