GENERAL INFO

Title: 000263557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Cl2NO
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: -1780.57976270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0690 0.1111 1.3490 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5994 -164.8588 -134.4423 -2.7189 0.2191 4.3264

JOB |

Energies

Energy Value Units
SCF Done: -1780.57972988 Eh
Zero-point correction 0.262407 Eh
Thermal correction to Energy 0.282214 Eh
Thermal correction to Enthalpy 0.283158 Eh
Thermal correction to Gibbs Free Energy 0.210056 Eh
Sum of electronic and zero-point Energies -1780.317323 Eh
Sum of electronic and thermal Energies -1780.297516 Eh
Sum of electronic and thermal Enthalpies -1780.296572 Eh
Sum of electronic and thermal Free Energies -1780.369674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 1.1041 -1.2629 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6994 -133.1379 -135.3867 16.3848 7.2806 -3.6696

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