GENERAL INFO

Title: 000009340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6124
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: -1227.61125943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1199 -0.3784 -2.2129 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3264 -126.8054 -115.9156 7.6851 0.0657 -3.8871

JOB |

Energies

Energy Value Units
SCF Done: -1227.61118988 Eh
Zero-point correction 0.320684 Eh
Thermal correction to Energy 0.338310 Eh
Thermal correction to Enthalpy 0.339254 Eh
Thermal correction to Gibbs Free Energy 0.272403 Eh
Sum of electronic and zero-point Energies -1227.290506 Eh
Sum of electronic and thermal Energies -1227.272880 Eh
Sum of electronic and thermal Enthalpies -1227.271936 Eh
Sum of electronic and thermal Free Energies -1227.338787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2176 0.9834 1.9111 3.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8633 -125.5361 -115.0848 -5.8811 -2.7113 -2.6910

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