GENERAL INFO

Title: 000278927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28Cl2N2O
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: -1806.22061405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 -2.3493 0.1796 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7539 -160.4337 -163.3223 -20.2171 -5.3585 5.3360

JOB |

Energies

Energy Value Units
SCF Done: -1806.22048276 Eh
Zero-point correction 0.430598 Eh
Thermal correction to Energy 0.457044 Eh
Thermal correction to Enthalpy 0.457988 Eh
Thermal correction to Gibbs Free Energy 0.365392 Eh
Sum of electronic and zero-point Energies -1805.789885 Eh
Sum of electronic and thermal Energies -1805.763439 Eh
Sum of electronic and thermal Enthalpies -1805.762495 Eh
Sum of electronic and thermal Free Energies -1805.855091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 1.8420 1.2743 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9923 -165.2437 -155.4132 12.0336 15.9138 4.3637

Report data Creative Commons License
This HTML file Creative Commons License