GENERAL INFO

Title: 000038982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2
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: -1227.64537483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2484 -1.7436 0.5037 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3459 -133.5667 -128.4109 -4.9999 -8.0258 -2.6488

JOB |

Energies

Energy Value Units
SCF Done: -1227.64535299 Eh
Zero-point correction 0.318974 Eh
Thermal correction to Energy 0.336826 Eh
Thermal correction to Enthalpy 0.337770 Eh
Thermal correction to Gibbs Free Energy 0.272071 Eh
Sum of electronic and zero-point Energies -1227.326379 Eh
Sum of electronic and thermal Energies -1227.308527 Eh
Sum of electronic and thermal Enthalpies -1227.307583 Eh
Sum of electronic and thermal Free Energies -1227.373281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 1.2257 -0.5987 2.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7954 -129.8814 -128.1184 8.8027 8.0797 -0.8921

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