GENERAL INFO

Title: 000229627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N3
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: -1741.13359469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4247 2.2543 2.1722 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0470 -138.9891 -142.4924 -5.5665 -5.4467 19.3535

JOB |

Energies

Energy Value Units
SCF Done: -1741.13356309 Eh
Zero-point correction 0.306187 Eh
Thermal correction to Energy 0.325955 Eh
Thermal correction to Enthalpy 0.326899 Eh
Thermal correction to Gibbs Free Energy 0.254341 Eh
Sum of electronic and zero-point Energies -1740.827376 Eh
Sum of electronic and thermal Energies -1740.807609 Eh
Sum of electronic and thermal Enthalpies -1740.806664 Eh
Sum of electronic and thermal Free Energies -1740.879222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4200 -2.1013 2.3241 3.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3133 -141.7487 -139.8792 -6.9512 7.7359 -19.3358

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