GENERAL INFO

Title: 000124360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 2 N 2 O 2
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: -1802.84869210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0434 -1.0528 2.4028 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9713 -147.9915 -150.4751 0.5134 -12.7385 12.0653

JOB |

Energies

Energy Value Units
SCF Done: -1802.84864009 Eh
Zero-point correction 0.377718 Eh
Thermal correction to Energy 0.402823 Eh
Thermal correction to Enthalpy 0.403768 Eh
Thermal correction to Gibbs Free Energy 0.317393 Eh
Sum of electronic and zero-point Energies -1802.470922 Eh
Sum of electronic and thermal Energies -1802.445817 Eh
Sum of electronic and thermal Enthalpies -1802.444872 Eh
Sum of electronic and thermal Free Energies -1802.531247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 -1.9232 1.3332 3.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6924 -157.8914 -144.7595 5.6234 -12.4065 9.7893

Report data Creative Commons License
This HTML file Creative Commons License