GENERAL INFO

Title: 000237428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClN2O
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: -1225.47620182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7731 4.0789 -0.4430 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7634 -119.6330 -119.1259 -4.9176 -1.1330 0.2786

JOB |

Energies

Energy Value Units
SCF Done: -1225.47624557 Eh
Zero-point correction 0.291373 Eh
Thermal correction to Energy 0.308025 Eh
Thermal correction to Enthalpy 0.308970 Eh
Thermal correction to Gibbs Free Energy 0.245271 Eh
Sum of electronic and zero-point Energies -1225.184872 Eh
Sum of electronic and thermal Energies -1225.168220 Eh
Sum of electronic and thermal Enthalpies -1225.167276 Eh
Sum of electronic and thermal Free Energies -1225.230974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2340 3.4485 -0.5697 6.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5295 -119.2299 -119.1255 -7.0064 -0.8624 -0.0058

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