GENERAL INFO

Title: 000211840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO3
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: -1281.15837710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0292 2.7310 0.0353 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1248 -132.9919 -117.3991 -5.3110 1.0981 6.7921

JOB |

Energies

Energy Value Units
SCF Done: -1281.15833339 Eh
Zero-point correction 0.249383 Eh
Thermal correction to Energy 0.268327 Eh
Thermal correction to Enthalpy 0.269272 Eh
Thermal correction to Gibbs Free Energy 0.198978 Eh
Sum of electronic and zero-point Energies -1280.908950 Eh
Sum of electronic and thermal Energies -1280.890006 Eh
Sum of electronic and thermal Enthalpies -1280.889062 Eh
Sum of electronic and thermal Free Energies -1280.959355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0229 2.5890 0.8841 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1786 -136.1926 -114.9226 -6.2984 -0.4031 -0.1052

Report data Creative Commons License
This HTML file Creative Commons License