GENERAL INFO

Title: 000296047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O
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: -1146.98657142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 -1.6246 0.6431 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6515 -112.0727 -102.2987 5.5245 0.8321 -4.1576

JOB |

Energies

Energy Value Units
SCF Done: -1146.98657680 Eh
Zero-point correction 0.232216 Eh
Thermal correction to Energy 0.247994 Eh
Thermal correction to Enthalpy 0.248938 Eh
Thermal correction to Gibbs Free Energy 0.186757 Eh
Sum of electronic and zero-point Energies -1146.754361 Eh
Sum of electronic and thermal Energies -1146.738583 Eh
Sum of electronic and thermal Enthalpies -1146.737639 Eh
Sum of electronic and thermal Free Energies -1146.799820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3694 -0.0473 1.7282 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7388 -105.2022 -109.2389 2.9202 4.9688 -6.7739

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