GENERAL INFO

Title: 000252459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.07694191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 -2.2875 -1.7899 3.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7797 -109.5246 -104.4278 -12.8494 -0.7078 -2.6968

JOB |

Energies

Energy Value Units
SCF Done: -1094.07694000 Eh
Zero-point correction 0.258891 Eh
Thermal correction to Energy 0.275925 Eh
Thermal correction to Enthalpy 0.276869 Eh
Thermal correction to Gibbs Free Energy 0.210978 Eh
Sum of electronic and zero-point Energies -1093.818049 Eh
Sum of electronic and thermal Energies -1093.801015 Eh
Sum of electronic and thermal Enthalpies -1093.800071 Eh
Sum of electronic and thermal Free Energies -1093.865962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1031 2.0563 1.9619 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2528 -107.4736 -105.1647 15.1361 1.6256 -3.6782

Report data Creative Commons License
This HTML file Creative Commons License