GENERAL INFO

Title: 000057442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1176.30607614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -0.4934 -0.4391 1.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4064 -107.5736 -114.3822 5.2717 5.9728 1.0920

JOB |

Energies

Energy Value Units
SCF Done: -1176.30603502 Eh
Zero-point correction 0.385884 Eh
Thermal correction to Energy 0.403797 Eh
Thermal correction to Enthalpy 0.404741 Eh
Thermal correction to Gibbs Free Energy 0.341205 Eh
Sum of electronic and zero-point Energies -1175.920151 Eh
Sum of electronic and thermal Energies -1175.902238 Eh
Sum of electronic and thermal Enthalpies -1175.901294 Eh
Sum of electronic and thermal Free Energies -1175.964830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8347 1.2172 0.5808 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5753 -105.8634 -114.3204 -8.1075 -5.6465 0.8617

Report data Creative Commons License
This HTML file Creative Commons License