GENERAL INFO

Title: 000224428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Cl2N2
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: -1688.20044330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -4.6788 0.0016 4.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6262 -138.3925 -137.2686 -0.0171 7.8737 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1688.20044037 Eh
Zero-point correction 0.329614 Eh
Thermal correction to Energy 0.351888 Eh
Thermal correction to Enthalpy 0.352833 Eh
Thermal correction to Gibbs Free Energy 0.275267 Eh
Sum of electronic and zero-point Energies -1687.870826 Eh
Sum of electronic and thermal Energies -1687.848552 Eh
Sum of electronic and thermal Enthalpies -1687.847608 Eh
Sum of electronic and thermal Free Energies -1687.925173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 4.6788 4.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6624 -137.2326 -137.8573 7.9730 -0.0008 0.0000

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