GENERAL INFO

Title: 000032709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 3 N 5
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: -2237.30396468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4988 4.1272 2.7440 6.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6037 -159.5984 -157.9847 3.8480 -8.9007 1.4490

JOB |

Energies

Energy Value Units
SCF Done: -2237.30385414 Eh
Zero-point correction 0.354836 Eh
Thermal correction to Energy 0.380565 Eh
Thermal correction to Enthalpy 0.381510 Eh
Thermal correction to Gibbs Free Energy 0.294680 Eh
Sum of electronic and zero-point Energies -2236.949018 Eh
Sum of electronic and thermal Energies -2236.923289 Eh
Sum of electronic and thermal Enthalpies -2236.922345 Eh
Sum of electronic and thermal Free Energies -2237.009174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8718 5.7274 -1.9357 6.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4415 -156.6146 -157.8032 6.1233 -9.1298 -0.1178

Report data Creative Commons License
This HTML file Creative Commons License