GENERAL INFO

Title: 000294985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185834
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: -1224.31316822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3780 1.7275 -0.0253 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0129 -119.1852 -117.0672 -10.5659 4.9782 0.3415

JOB |

Energies

Energy Value Units
SCF Done: -1224.31317499 Eh
Zero-point correction 0.266778 Eh
Thermal correction to Energy 0.284412 Eh
Thermal correction to Enthalpy 0.285356 Eh
Thermal correction to Gibbs Free Energy 0.218477 Eh
Sum of electronic and zero-point Energies -1224.046397 Eh
Sum of electronic and thermal Energies -1224.028763 Eh
Sum of electronic and thermal Enthalpies -1224.027819 Eh
Sum of electronic and thermal Free Energies -1224.094698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1974 2.1277 0.0668 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9582 -117.5329 -117.0668 -11.2424 4.5367 -0.1906

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