GENERAL INFO

Title: 000211778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN3
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: -1281.68809960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 3.2775 -0.2973 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7671 -118.5772 -135.2007 -5.9393 1.2411 6.7130

JOB |

Energies

Energy Value Units
SCF Done: -1281.68809232 Eh
Zero-point correction 0.312255 Eh
Thermal correction to Energy 0.331318 Eh
Thermal correction to Enthalpy 0.332262 Eh
Thermal correction to Gibbs Free Energy 0.263629 Eh
Sum of electronic and zero-point Energies -1281.375837 Eh
Sum of electronic and thermal Energies -1281.356774 Eh
Sum of electronic and thermal Enthalpies -1281.355830 Eh
Sum of electronic and thermal Free Energies -1281.424463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 3.1053 0.5846 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4138 -116.6851 -136.2670 3.0411 1.9909 -5.4138

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