GENERAL INFO

Title: 000296189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2N3O3
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: -2008.23141144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 -2.6638 -2.7297 3.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4114 -188.9950 -157.2783 14.1588 11.5537 7.3399

JOB |

Energies

Energy Value Units
SCF Done: -2008.23133570 Eh
Zero-point correction 0.389711 Eh
Thermal correction to Energy 0.417068 Eh
Thermal correction to Enthalpy 0.418012 Eh
Thermal correction to Gibbs Free Energy 0.324851 Eh
Sum of electronic and zero-point Energies -2007.841625 Eh
Sum of electronic and thermal Energies -2007.814268 Eh
Sum of electronic and thermal Enthalpies -2007.813324 Eh
Sum of electronic and thermal Free Energies -2007.906484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8467 2.1360 2.6904 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8387 -195.7921 -161.9456 -9.6249 -16.6027 -0.8670

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