GENERAL INFO

Title: 000229096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2NO
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: -1667.65198446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -4.2288 3.7013 5.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0238 -126.2279 -121.6414 2.7758 4.3088 -6.2742

JOB |

Energies

Energy Value Units
SCF Done: -1667.65193608 Eh
Zero-point correction 0.268647 Eh
Thermal correction to Energy 0.287938 Eh
Thermal correction to Enthalpy 0.288882 Eh
Thermal correction to Gibbs Free Energy 0.216463 Eh
Sum of electronic and zero-point Energies -1667.383289 Eh
Sum of electronic and thermal Energies -1667.363998 Eh
Sum of electronic and thermal Enthalpies -1667.363054 Eh
Sum of electronic and thermal Free Energies -1667.435474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6625 4.1976 3.6798 5.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3041 -124.2770 -120.4142 -4.4730 -3.4700 6.6479

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