GENERAL INFO

Title: 000108555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 4 O 3
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: -1599.20270172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 -2.8313 -3.0384 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0469 -159.4255 -143.1027 6.1216 8.4463 0.0743

JOB |

Energies

Energy Value Units
SCF Done: -1599.20267446 Eh
Zero-point correction 0.319209 Eh
Thermal correction to Energy 0.344120 Eh
Thermal correction to Enthalpy 0.345064 Eh
Thermal correction to Gibbs Free Energy 0.261249 Eh
Sum of electronic and zero-point Energies -1598.883466 Eh
Sum of electronic and thermal Energies -1598.858555 Eh
Sum of electronic and thermal Enthalpies -1598.857610 Eh
Sum of electronic and thermal Free Energies -1598.941425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 1.9854 3.6443 4.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9601 -145.0844 -155.6327 5.0795 7.7658 5.5348

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