GENERAL INFO

Title: 000294247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.16450534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 2.5775 -0.2274 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1198 -103.2981 -104.4759 6.7275 3.3509 -3.6375

JOB |

Energies

Energy Value Units
SCF Done: -1110.16449808 Eh
Zero-point correction 0.251788 Eh
Thermal correction to Energy 0.267134 Eh
Thermal correction to Enthalpy 0.268078 Eh
Thermal correction to Gibbs Free Energy 0.206334 Eh
Sum of electronic and zero-point Energies -1109.912710 Eh
Sum of electronic and thermal Energies -1109.897364 Eh
Sum of electronic and thermal Enthalpies -1109.896420 Eh
Sum of electronic and thermal Free Energies -1109.958164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 2.5722 0.4156 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5705 -103.1616 -103.9133 -9.2869 3.0515 3.2204

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