GENERAL INFO

Title: 000165102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1716.58152880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5443 -3.0071 0.5186 4.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2391 -125.8019 -137.4979 2.6619 -1.9441 0.7334

JOB |

Energies

Energy Value Units
SCF Done: -1716.58151102 Eh
Zero-point correction 0.472621 Eh
Thermal correction to Energy 0.498999 Eh
Thermal correction to Enthalpy 0.499943 Eh
Thermal correction to Gibbs Free Energy 0.413945 Eh
Sum of electronic and zero-point Energies -1716.108890 Eh
Sum of electronic and thermal Energies -1716.082512 Eh
Sum of electronic and thermal Enthalpies -1716.081568 Eh
Sum of electronic and thermal Free Energies -1716.167566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9134 3.3635 0.3830 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2354 -124.2049 -137.2435 2.2729 1.3267 -1.7434

Report data Creative Commons License
This HTML file Creative Commons License