GENERAL INFO

Title: 000262522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO3
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: -1126.62430790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 1.5667 0.3321 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9017 -103.3402 -94.0062 5.8187 -0.1666 -1.5523

JOB |

Energies

Energy Value Units
SCF Done: -1126.62434538 Eh
Zero-point correction 0.185993 Eh
Thermal correction to Energy 0.199060 Eh
Thermal correction to Enthalpy 0.200004 Eh
Thermal correction to Gibbs Free Energy 0.143586 Eh
Sum of electronic and zero-point Energies -1126.438352 Eh
Sum of electronic and thermal Energies -1126.425285 Eh
Sum of electronic and thermal Enthalpies -1126.424341 Eh
Sum of electronic and thermal Free Energies -1126.480759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9548 -1.6695 -0.3867 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5735 -102.4523 -94.0946 -8.8642 -0.6622 -1.6202

Report data Creative Commons License
This HTML file Creative Commons License