GENERAL INFO

Title: 000097150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 N 2 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: -1799.04737579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9494 2.2833 2.4383 5.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3219 -149.5084 -154.0675 -3.0847 -9.9500 -8.2671

JOB |

Energies

Energy Value Units
SCF Done: -1799.04742197 Eh
Zero-point correction 0.297190 Eh
Thermal correction to Energy 0.317709 Eh
Thermal correction to Enthalpy 0.318653 Eh
Thermal correction to Gibbs Free Energy 0.244119 Eh
Sum of electronic and zero-point Energies -1798.750232 Eh
Sum of electronic and thermal Energies -1798.729713 Eh
Sum of electronic and thermal Enthalpies -1798.728769 Eh
Sum of electronic and thermal Free Energies -1798.803303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7243 3.3404 1.3148 5.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9255 -155.0022 -142.8609 -10.6432 -6.8441 -2.9214

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