GENERAL INFO

Title: 000268413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN2O
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: -994.756425195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 -3.5447 2.0641 5.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0171 -97.5735 -88.7361 -3.9180 1.4909 5.2861

JOB |

Energies

Energy Value Units
SCF Done: -994.756476477 Eh
Zero-point correction 0.210275 Eh
Thermal correction to Energy 0.223471 Eh
Thermal correction to Enthalpy 0.224415 Eh
Thermal correction to Gibbs Free Energy 0.169462 Eh
Sum of electronic and zero-point Energies -994.546202 Eh
Sum of electronic and thermal Energies -994.533006 Eh
Sum of electronic and thermal Enthalpies -994.532062 Eh
Sum of electronic and thermal Free Energies -994.587015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 -5.0382 0.0369 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6520 -102.5270 -86.4033 -6.9777 -0.0847 1.6465

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