GENERAL INFO

Title: 000287757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O
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: -1148.19234819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6141 -0.8513 0.7549 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6373 -108.0210 -116.4851 4.6259 -7.0798 -3.1628

JOB |

Energies

Energy Value Units
SCF Done: -1148.19224718 Eh
Zero-point correction 0.254727 Eh
Thermal correction to Energy 0.270516 Eh
Thermal correction to Enthalpy 0.271460 Eh
Thermal correction to Gibbs Free Energy 0.212011 Eh
Sum of electronic and zero-point Energies -1147.937520 Eh
Sum of electronic and thermal Energies -1147.921731 Eh
Sum of electronic and thermal Enthalpies -1147.920787 Eh
Sum of electronic and thermal Free Energies -1147.980236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5719 -0.0552 1.1939 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2367 -113.6613 -109.5246 -3.8189 -9.5533 -3.7291

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