GENERAL INFO

Title: 000264970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO
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: -1209.42098922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4283 1.6437 -0.1176 2.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3793 -124.7282 -118.7509 6.4871 0.4986 -5.0732

JOB |

Energies

Energy Value Units
SCF Done: -1209.42096194 Eh
Zero-point correction 0.299233 Eh
Thermal correction to Energy 0.317760 Eh
Thermal correction to Enthalpy 0.318704 Eh
Thermal correction to Gibbs Free Energy 0.251088 Eh
Sum of electronic and zero-point Energies -1209.121729 Eh
Sum of electronic and thermal Energies -1209.103202 Eh
Sum of electronic and thermal Enthalpies -1209.102258 Eh
Sum of electronic and thermal Free Energies -1209.169874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6695 -1.2829 0.5656 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2963 -127.8722 -116.6555 -2.5314 1.5872 -2.5831

Report data Creative Commons License
This HTML file Creative Commons License