GENERAL INFO

Title: 000274287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O
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: -993.584308350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 -0.8370 1.7223 2.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3995 -74.3078 -86.2588 14.0861 6.1663 2.2160

JOB |

Energies

Energy Value Units
SCF Done: -993.584266353 Eh
Zero-point correction 0.187265 Eh
Thermal correction to Energy 0.200341 Eh
Thermal correction to Enthalpy 0.201285 Eh
Thermal correction to Gibbs Free Energy 0.147588 Eh
Sum of electronic and zero-point Energies -993.397001 Eh
Sum of electronic and thermal Energies -993.383925 Eh
Sum of electronic and thermal Enthalpies -993.382981 Eh
Sum of electronic and thermal Free Energies -993.436678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 0.0520 1.9081 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8295 -69.3892 -87.1042 13.1624 -1.8206 1.4860

Report data Creative Commons License
This HTML file Creative Commons License