GENERAL INFO

Title: 000173749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 4 N 4
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: -2719.91379214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9704 4.2086 -3.2700 6.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1430 -196.3027 -195.7222 -8.9662 -6.9461 -8.1347

JOB |

Energies

Energy Value Units
SCF Done: -2719.91381927 Eh
Zero-point correction 0.391347 Eh
Thermal correction to Energy 0.418946 Eh
Thermal correction to Enthalpy 0.419890 Eh
Thermal correction to Gibbs Free Energy 0.323794 Eh
Sum of electronic and zero-point Energies -2719.522472 Eh
Sum of electronic and thermal Energies -2719.494874 Eh
Sum of electronic and thermal Enthalpies -2719.493929 Eh
Sum of electronic and thermal Free Energies -2719.590025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -5.2114 -2.2877 6.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1773 -185.7904 -195.6566 -5.7114 13.2886 4.9515

Report data Creative Commons License
This HTML file Creative Commons License