GENERAL INFO

Title: 000171543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1952.76258057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 1.5154 -3.8808 4.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2211 -153.9627 -161.7106 -2.4496 11.0534 1.4383

JOB |

Energies

Energy Value Units
SCF Done: -1952.76264674 Eh
Zero-point correction 0.366079 Eh
Thermal correction to Energy 0.393350 Eh
Thermal correction to Enthalpy 0.394294 Eh
Thermal correction to Gibbs Free Energy 0.302810 Eh
Sum of electronic and zero-point Energies -1952.396568 Eh
Sum of electronic and thermal Energies -1952.369297 Eh
Sum of electronic and thermal Enthalpies -1952.368353 Eh
Sum of electronic and thermal Free Energies -1952.459837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 1.2951 -3.9542 4.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0178 -154.4849 -159.9084 -0.2150 11.6219 2.3921

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