GENERAL INFO

Title: 000235475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO4
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: -1358.78982701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5957 4.1389 0.0466 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0764 -101.8072 -124.6820 9.2082 1.3858 -0.6916

JOB |

Energies

Energy Value Units
SCF Done: -1358.78984191 Eh
Zero-point correction 0.299753 Eh
Thermal correction to Energy 0.321785 Eh
Thermal correction to Enthalpy 0.322729 Eh
Thermal correction to Gibbs Free Energy 0.245749 Eh
Sum of electronic and zero-point Energies -1358.490089 Eh
Sum of electronic and thermal Energies -1358.468057 Eh
Sum of electronic and thermal Enthalpies -1358.467112 Eh
Sum of electronic and thermal Free Energies -1358.544093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9430 -4.0743 -0.0211 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8018 -100.8109 -124.5865 4.4866 -0.7709 0.8119

Report data Creative Commons License
This HTML file Creative Commons License