GENERAL INFO

Title: 000038401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 3 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: -2005.74413003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -1.0744 -1.8923 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7433 -168.4330 -163.8273 0.8476 -0.0740 19.8328

JOB |

Energies

Energy Value Units
SCF Done: -2005.74409856 Eh
Zero-point correction 0.342065 Eh
Thermal correction to Energy 0.367957 Eh
Thermal correction to Enthalpy 0.368901 Eh
Thermal correction to Gibbs Free Energy 0.280299 Eh
Sum of electronic and zero-point Energies -2005.402034 Eh
Sum of electronic and thermal Energies -2005.376141 Eh
Sum of electronic and thermal Enthalpies -2005.375197 Eh
Sum of electronic and thermal Free Energies -2005.463799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 -0.7577 -2.0480 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1369 -174.4823 -157.1366 1.2659 1.3865 18.3761

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