GENERAL INFO

Title: 000044046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 2 N 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: -1634.09069734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4802 -0.8921 -1.3847 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4558 -130.2911 -128.8462 -4.2361 -4.7765 2.4000

JOB |

Energies

Energy Value Units
SCF Done: -1634.09075104 Eh
Zero-point correction 0.338504 Eh
Thermal correction to Energy 0.357962 Eh
Thermal correction to Enthalpy 0.358907 Eh
Thermal correction to Gibbs Free Energy 0.289538 Eh
Sum of electronic and zero-point Energies -1633.752247 Eh
Sum of electronic and thermal Energies -1633.732789 Eh
Sum of electronic and thermal Enthalpies -1633.731844 Eh
Sum of electronic and thermal Free Energies -1633.801213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6793 0.6482 -0.9301 3.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9652 -126.6617 -130.8767 -0.2300 1.6205 -2.6984

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