GENERAL INFO

Title: 000181402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 2
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: -1875.36735935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9128 -0.5855 2.6943 4.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4802 -150.8726 -151.3635 -1.6372 2.6482 2.1144

JOB |

Energies

Energy Value Units
SCF Done: -1875.36728356 Eh
Zero-point correction 0.320416 Eh
Thermal correction to Energy 0.344139 Eh
Thermal correction to Enthalpy 0.345083 Eh
Thermal correction to Gibbs Free Energy 0.264691 Eh
Sum of electronic and zero-point Energies -1875.046867 Eh
Sum of electronic and thermal Energies -1875.023145 Eh
Sum of electronic and thermal Enthalpies -1875.022201 Eh
Sum of electronic and thermal Free Energies -1875.102592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 4.0157 2.6053 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3829 -153.1439 -152.0856 1.3049 -2.9550 2.1739

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