GENERAL INFO

Title: 000295422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Cl2N2O2
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: -1838.48044825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6077 -2.2555 2.5616 4.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0663 -168.8480 -161.0455 -6.0738 0.8263 17.6989

JOB |

Energies

Energy Value Units
SCF Done: -1838.48038605 Eh
Zero-point correction 0.340415 Eh
Thermal correction to Energy 0.363141 Eh
Thermal correction to Enthalpy 0.364085 Eh
Thermal correction to Gibbs Free Energy 0.285784 Eh
Sum of electronic and zero-point Energies -1838.139971 Eh
Sum of electronic and thermal Energies -1838.117245 Eh
Sum of electronic and thermal Enthalpies -1838.116301 Eh
Sum of electronic and thermal Free Energies -1838.194602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3416 -2.4831 1.0558 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9448 -177.9696 -149.8691 -0.0477 -2.4122 11.3868

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