GENERAL INFO

Title: 000291947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN3O2
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: -1431.94015475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0109 -2.0397 -0.5611 7.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3876 -135.6021 -142.1694 -9.8290 -1.1111 -3.1860

JOB |

Energies

Energy Value Units
SCF Done: -1431.94018660 Eh
Zero-point correction 0.321709 Eh
Thermal correction to Energy 0.342710 Eh
Thermal correction to Enthalpy 0.343654 Eh
Thermal correction to Gibbs Free Energy 0.269236 Eh
Sum of electronic and zero-point Energies -1431.618478 Eh
Sum of electronic and thermal Energies -1431.597477 Eh
Sum of electronic and thermal Enthalpies -1431.596532 Eh
Sum of electronic and thermal Free Energies -1431.670951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9249 -2.2264 -0.8442 7.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6792 -133.7819 -142.8028 -6.0000 -1.7762 -2.0268

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