GENERAL INFO

Title: 000220145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O2
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: -1106.73944799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3927 4.5285 0.0058 6.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8971 -89.8512 -97.3393 5.9841 -0.0474 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -1106.73945058 Eh
Zero-point correction 0.193996 Eh
Thermal correction to Energy 0.209476 Eh
Thermal correction to Enthalpy 0.210420 Eh
Thermal correction to Gibbs Free Energy 0.148070 Eh
Sum of electronic and zero-point Energies -1106.545455 Eh
Sum of electronic and thermal Energies -1106.529975 Eh
Sum of electronic and thermal Enthalpies -1106.529030 Eh
Sum of electronic and thermal Free Energies -1106.591381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4286 4.4933 0.0006 6.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1083 -89.8146 -97.3398 -7.3746 -0.0510 -0.0527

Report data Creative Commons License
This HTML file Creative Commons License