GENERAL INFO

Title: 000185045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111666
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: -1874.45266831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0642 -0.4856 -0.0651 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0740 -162.1171 -147.7836 -0.8987 0.3445 -2.2452

JOB |

Energies

Energy Value Units
SCF Done: -1874.45265722 Eh
Zero-point correction 0.313568 Eh
Thermal correction to Energy 0.336332 Eh
Thermal correction to Enthalpy 0.337276 Eh
Thermal correction to Gibbs Free Energy 0.258512 Eh
Sum of electronic and zero-point Energies -1874.139089 Eh
Sum of electronic and thermal Energies -1874.116325 Eh
Sum of electronic and thermal Enthalpies -1874.115381 Eh
Sum of electronic and thermal Free Energies -1874.194145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0540 0.5164 0.1238 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9362 -162.0099 -148.0736 0.7505 -0.4722 -3.0040

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