GENERAL INFO

Title: 000296028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.79299683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1325 1.2697 -0.5862 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0040 -92.7548 -81.7586 2.5682 -1.1125 3.0564

JOB |

Energies

Energy Value Units
SCF Done: -1016.79301207 Eh
Zero-point correction 0.225995 Eh
Thermal correction to Energy 0.240701 Eh
Thermal correction to Enthalpy 0.241646 Eh
Thermal correction to Gibbs Free Energy 0.182782 Eh
Sum of electronic and zero-point Energies -1016.567017 Eh
Sum of electronic and thermal Energies -1016.552311 Eh
Sum of electronic and thermal Enthalpies -1016.551366 Eh
Sum of electronic and thermal Free Energies -1016.610230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1156 1.4103 -0.3153 4.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0372 -92.9760 -80.9660 1.7795 -0.2301 0.5762

Report data Creative Commons License
This HTML file Creative Commons License