GENERAL INFO

Title: 000258407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.89670356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8491 -0.9423 2.8945 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8054 -106.4529 -97.2496 3.7683 -1.4768 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1181.89667295 Eh
Zero-point correction 0.201329 Eh
Thermal correction to Energy 0.216855 Eh
Thermal correction to Enthalpy 0.217800 Eh
Thermal correction to Gibbs Free Energy 0.156397 Eh
Sum of electronic and zero-point Energies -1181.695344 Eh
Sum of electronic and thermal Energies -1181.679818 Eh
Sum of electronic and thermal Enthalpies -1181.678873 Eh
Sum of electronic and thermal Free Energies -1181.740276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6945 -3.0145 1.4003 6.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0375 -99.1441 -105.4530 -0.7084 4.7968 -4.3151

Report data Creative Commons License
This HTML file Creative Commons License