GENERAL INFO

Title: 000185046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 2 N 2 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: -1874.45187416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9524 -0.8984 -0.3936 2.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0431 -161.2995 -147.8650 -1.6601 -1.1951 -1.3024

JOB |

Energies

Energy Value Units
SCF Done: -1874.45191719 Eh
Zero-point correction 0.313623 Eh
Thermal correction to Energy 0.337120 Eh
Thermal correction to Enthalpy 0.338064 Eh
Thermal correction to Gibbs Free Energy 0.258715 Eh
Sum of electronic and zero-point Energies -1874.138294 Eh
Sum of electronic and thermal Energies -1874.114797 Eh
Sum of electronic and thermal Enthalpies -1874.113853 Eh
Sum of electronic and thermal Free Energies -1874.193202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9141 0.8576 0.6121 2.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9887 -160.6309 -148.6364 1.6325 1.3117 -3.5058

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