GENERAL INFO

Title: 000133963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 3 O 1
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: -1854.33655629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9431 2.0760 -1.4007 3.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2479 -151.5869 -153.8367 24.9703 -1.0789 -1.3290

JOB |

Energies

Energy Value Units
SCF Done: -1854.33656502 Eh
Zero-point correction 0.313346 Eh
Thermal correction to Energy 0.335698 Eh
Thermal correction to Enthalpy 0.336642 Eh
Thermal correction to Gibbs Free Energy 0.258837 Eh
Sum of electronic and zero-point Energies -1854.023219 Eh
Sum of electronic and thermal Energies -1854.000867 Eh
Sum of electronic and thermal Enthalpies -1853.999923 Eh
Sum of electronic and thermal Free Energies -1854.077728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3410 2.4321 -1.5289 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2257 -139.2119 -154.1956 17.8537 -2.7708 -1.3909

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