GENERAL INFO

Title: 000043565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 2 N 1 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: -1818.85965304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4349 1.3577 -0.3784 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6884 -148.9870 -156.7874 5.6029 5.2217 -2.9629

JOB |

Energies

Energy Value Units
SCF Done: -1818.85959567 Eh
Zero-point correction 0.283570 Eh
Thermal correction to Energy 0.304862 Eh
Thermal correction to Enthalpy 0.305807 Eh
Thermal correction to Gibbs Free Energy 0.230303 Eh
Sum of electronic and zero-point Energies -1818.576026 Eh
Sum of electronic and thermal Energies -1818.554733 Eh
Sum of electronic and thermal Enthalpies -1818.553789 Eh
Sum of electronic and thermal Free Energies -1818.629293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 1.3990 -0.3608 2.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9900 -149.0080 -156.6500 4.9452 8.5283 -1.8383

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