GENERAL INFO

Title: 000106042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 4 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: -2624.69049374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 0.0011 -0.1832 1.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0211 -170.7607 -155.2351 0.0141 0.7510 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -2624.69050581 Eh
Zero-point correction 0.269128 Eh
Thermal correction to Energy 0.292570 Eh
Thermal correction to Enthalpy 0.293514 Eh
Thermal correction to Gibbs Free Energy 0.209989 Eh
Sum of electronic and zero-point Energies -2624.421378 Eh
Sum of electronic and thermal Energies -2624.397936 Eh
Sum of electronic and thermal Enthalpies -2624.396992 Eh
Sum of electronic and thermal Free Energies -2624.480517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 0.0000 -0.2087 1.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8006 -170.7612 -155.3102 0.0036 -0.5742 -0.0015

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