GENERAL INFO

Title: 000290286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO5
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: -1275.63385726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2020 -0.6837 0.9375 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3661 -107.3996 -100.2768 5.6092 1.9464 -8.0033

JOB |

Energies

Energy Value Units
SCF Done: -1275.63384012 Eh
Zero-point correction 0.168338 Eh
Thermal correction to Energy 0.183345 Eh
Thermal correction to Enthalpy 0.184289 Eh
Thermal correction to Gibbs Free Energy 0.122946 Eh
Sum of electronic and zero-point Energies -1275.465502 Eh
Sum of electronic and thermal Energies -1275.450495 Eh
Sum of electronic and thermal Enthalpies -1275.449551 Eh
Sum of electronic and thermal Free Energies -1275.510894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9776 -1.1443 -0.7255 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1513 -100.0362 -103.8781 -7.9267 5.6626 7.5515

Report data Creative Commons License
This HTML file Creative Commons License