GENERAL INFO

Title: 000268287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClN
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: -1057.01222427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 4.6081 -0.6931 4.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1186 -108.4414 -105.6882 -0.7978 -0.0713 0.9044

JOB |

Energies

Energy Value Units
SCF Done: -1057.01224038 Eh
Zero-point correction 0.262485 Eh
Thermal correction to Energy 0.277925 Eh
Thermal correction to Enthalpy 0.278869 Eh
Thermal correction to Gibbs Free Energy 0.219453 Eh
Sum of electronic and zero-point Energies -1056.749755 Eh
Sum of electronic and thermal Energies -1056.734316 Eh
Sum of electronic and thermal Enthalpies -1056.733371 Eh
Sum of electronic and thermal Free Energies -1056.792788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 3.9318 0.6654 4.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5672 -101.6257 -105.6477 -7.7849 -0.2611 -0.6356

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