GENERAL INFO

Title: 000200397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 3 O 1
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: -1358.03297410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 1.9557 1.1917 3.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1675 -133.3518 -137.3397 0.6563 6.6608 1.0740

JOB |

Energies

Energy Value Units
SCF Done: -1358.03287404 Eh
Zero-point correction 0.340629 Eh
Thermal correction to Energy 0.360843 Eh
Thermal correction to Enthalpy 0.361787 Eh
Thermal correction to Gibbs Free Energy 0.286461 Eh
Sum of electronic and zero-point Energies -1357.692245 Eh
Sum of electronic and thermal Energies -1357.672031 Eh
Sum of electronic and thermal Enthalpies -1357.671087 Eh
Sum of electronic and thermal Free Energies -1357.746413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0217 2.0196 -0.9257 3.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3888 -133.1531 -137.3318 -3.5084 6.6983 -0.3480

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