GENERAL INFO

Title: 000089457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 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: -1133.07581369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4027 -0.6029 0.1919 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5724 -107.2786 -110.0166 -0.0348 -1.2956 3.5329

JOB |

Energies

Energy Value Units
SCF Done: -1133.07576894 Eh
Zero-point correction 0.273211 Eh
Thermal correction to Energy 0.290146 Eh
Thermal correction to Enthalpy 0.291090 Eh
Thermal correction to Gibbs Free Energy 0.226666 Eh
Sum of electronic and zero-point Energies -1132.802558 Eh
Sum of electronic and thermal Energies -1132.785623 Eh
Sum of electronic and thermal Enthalpies -1132.784679 Eh
Sum of electronic and thermal Free Energies -1132.849102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3141 0.7895 0.6102 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3016 -106.6116 -110.9592 -0.2611 1.9761 -3.3556

Report data Creative Commons License
This HTML file Creative Commons License