GENERAL INFO

Title: 000259484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O
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: -1301.58978411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 -3.9210 2.1972 4.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3275 -129.3277 -132.4189 -5.4694 10.2125 4.7923

JOB |

Energies

Energy Value Units
SCF Done: -1301.58985435 Eh
Zero-point correction 0.303194 Eh
Thermal correction to Energy 0.321202 Eh
Thermal correction to Enthalpy 0.322146 Eh
Thermal correction to Gibbs Free Energy 0.255477 Eh
Sum of electronic and zero-point Energies -1301.286660 Eh
Sum of electronic and thermal Energies -1301.268653 Eh
Sum of electronic and thermal Enthalpies -1301.267709 Eh
Sum of electronic and thermal Free Energies -1301.334377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3776 4.2039 1.6737 4.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1637 -130.2324 -130.5410 -7.1404 -9.8009 -5.2625

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