GENERAL INFO

Title: 000252286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.31885320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2032 5.2050 -1.1200 5.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4337 -109.4640 -121.0256 16.9378 -5.2089 1.1587

JOB |

Energies

Energy Value Units
SCF Done: -1224.31884884 Eh
Zero-point correction 0.268025 Eh
Thermal correction to Energy 0.285095 Eh
Thermal correction to Enthalpy 0.286039 Eh
Thermal correction to Gibbs Free Energy 0.221429 Eh
Sum of electronic and zero-point Energies -1224.050824 Eh
Sum of electronic and thermal Energies -1224.033754 Eh
Sum of electronic and thermal Enthalpies -1224.032810 Eh
Sum of electronic and thermal Free Energies -1224.097420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 -5.1843 1.1214 5.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5211 -108.5126 -121.0028 -13.7678 4.5849 0.9741

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