GENERAL INFO

Title: 000269154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O
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: -1107.69629982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 0.2861 -0.0253 0.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5979 -95.7310 -103.0695 -2.7974 0.7162 -0.4477

JOB |

Energies

Energy Value Units
SCF Done: -1107.69632489 Eh
Zero-point correction 0.202174 Eh
Thermal correction to Energy 0.217175 Eh
Thermal correction to Enthalpy 0.218119 Eh
Thermal correction to Gibbs Free Energy 0.158697 Eh
Sum of electronic and zero-point Energies -1107.494151 Eh
Sum of electronic and thermal Energies -1107.479150 Eh
Sum of electronic and thermal Enthalpies -1107.478206 Eh
Sum of electronic and thermal Free Energies -1107.537628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 -0.2799 0.0074 0.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3844 -95.7424 -103.1136 2.4545 0.0149 -0.0505

Report data Creative Commons License
This HTML file Creative Commons License