GENERAL INFO

Title: 000036125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 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: -1248.66715168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 -1.9258 -0.0089 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5511 -141.6635 -118.0428 5.5822 6.3309 -0.6430

JOB |

Energies

Energy Value Units
SCF Done: -1248.66720857 Eh
Zero-point correction 0.329106 Eh
Thermal correction to Energy 0.348537 Eh
Thermal correction to Enthalpy 0.349481 Eh
Thermal correction to Gibbs Free Energy 0.276528 Eh
Sum of electronic and zero-point Energies -1248.338103 Eh
Sum of electronic and thermal Energies -1248.318672 Eh
Sum of electronic and thermal Enthalpies -1248.317727 Eh
Sum of electronic and thermal Free Energies -1248.390680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 -1.9851 0.0531 2.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9715 -139.2749 -118.7208 6.8626 6.5806 -0.3028

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