GENERAL INFO

Title: 000217764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N
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: -1631.72829158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 2.7636 0.1388 3.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0729 -138.0066 -121.2125 8.7553 -2.0666 0.7106

JOB |

Energies

Energy Value Units
SCF Done: -1631.72829163 Eh
Zero-point correction 0.294096 Eh
Thermal correction to Energy 0.312462 Eh
Thermal correction to Enthalpy 0.313406 Eh
Thermal correction to Gibbs Free Energy 0.245251 Eh
Sum of electronic and zero-point Energies -1631.434195 Eh
Sum of electronic and thermal Energies -1631.415830 Eh
Sum of electronic and thermal Enthalpies -1631.414886 Eh
Sum of electronic and thermal Free Energies -1631.483041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6373 2.8478 -0.0198 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5661 -135.7587 -121.6020 -8.4464 -3.6988 -1.9193

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