GENERAL INFO

Title: 000059298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1914.40046247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1997 2.0426 4.2616 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8899 -188.6697 -153.3967 -4.7333 -0.8132 6.9350

JOB |

Energies

Energy Value Units
SCF Done: -1914.40043511 Eh
Zero-point correction 0.337308 Eh
Thermal correction to Energy 0.360640 Eh
Thermal correction to Enthalpy 0.361584 Eh
Thermal correction to Gibbs Free Energy 0.279609 Eh
Sum of electronic and zero-point Energies -1914.063127 Eh
Sum of electronic and thermal Energies -1914.039795 Eh
Sum of electronic and thermal Enthalpies -1914.038851 Eh
Sum of electronic and thermal Free Energies -1914.120826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7024 -1.5282 4.3059 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0386 -186.7367 -152.6789 -4.0350 -2.7287 -5.7438

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