GENERAL INFO

Title: 000222647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO4
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: -1201.78622381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 3.0617 -0.5697 3.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6057 -95.5507 -104.3243 -6.8251 -1.6672 0.4315

JOB |

Energies

Energy Value Units
SCF Done: -1201.78617255 Eh
Zero-point correction 0.188473 Eh
Thermal correction to Energy 0.204016 Eh
Thermal correction to Enthalpy 0.204960 Eh
Thermal correction to Gibbs Free Energy 0.141345 Eh
Sum of electronic and zero-point Energies -1201.597699 Eh
Sum of electronic and thermal Energies -1201.582157 Eh
Sum of electronic and thermal Enthalpies -1201.581212 Eh
Sum of electronic and thermal Free Energies -1201.644827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 0.4164 3.0920 3.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6222 -102.5826 -96.3872 1.6703 7.5732 2.7241

Report data Creative Commons License
This HTML file Creative Commons License