GENERAL INFO

Title: 000284387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179985
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: -1224.22627202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1481 1.2799 0.6980 5.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7687 -116.8658 -124.1746 9.3750 -3.8673 1.1069

JOB |

Energies

Energy Value Units
SCF Done: -1224.22626514 Eh
Zero-point correction 0.265455 Eh
Thermal correction to Energy 0.283264 Eh
Thermal correction to Enthalpy 0.284208 Eh
Thermal correction to Gibbs Free Energy 0.217852 Eh
Sum of electronic and zero-point Energies -1223.960810 Eh
Sum of electronic and thermal Energies -1223.943001 Eh
Sum of electronic and thermal Enthalpies -1223.942057 Eh
Sum of electronic and thermal Free Energies -1224.008413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0345 1.6431 -0.7537 5.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7023 -116.0181 -124.7187 -10.8543 -3.4223 -0.2762

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