GENERAL INFO

Title: 000267385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO4
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: -1162.40637889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3411 -3.5861 -1.9744 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4805 -104.2889 -93.7428 -14.4893 -3.6627 2.0518

JOB |

Energies

Energy Value Units
SCF Done: -1162.40635764 Eh
Zero-point correction 0.160826 Eh
Thermal correction to Energy 0.173972 Eh
Thermal correction to Enthalpy 0.174916 Eh
Thermal correction to Gibbs Free Energy 0.119068 Eh
Sum of electronic and zero-point Energies -1162.245532 Eh
Sum of electronic and thermal Energies -1162.232386 Eh
Sum of electronic and thermal Enthalpies -1162.231442 Eh
Sum of electronic and thermal Free Energies -1162.287290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9822 -3.2425 1.5599 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8207 -90.6244 -93.5549 18.2409 -1.4759 -5.5001

Report data Creative Commons License
This HTML file Creative Commons License