GENERAL INFO

Title: 000150637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 3
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: -1050.95690828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9618 0.2625 -0.2946 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8823 -96.8105 -89.2012 -0.3772 -2.3246 3.2125

JOB |

Energies

Energy Value Units
SCF Done: -1050.95690910 Eh
Zero-point correction 0.234170 Eh
Thermal correction to Energy 0.247839 Eh
Thermal correction to Enthalpy 0.248783 Eh
Thermal correction to Gibbs Free Energy 0.191781 Eh
Sum of electronic and zero-point Energies -1050.722739 Eh
Sum of electronic and thermal Energies -1050.709070 Eh
Sum of electronic and thermal Enthalpies -1050.708126 Eh
Sum of electronic and thermal Free Energies -1050.765128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9696 -0.1750 -0.1806 5.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1829 -88.0425 -98.0031 -2.2254 -0.5466 0.1662

Report data Creative Commons License
This HTML file Creative Commons License