GENERAL INFO

Title: 000202488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1364.34979221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6768 0.2130 0.4511 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0032 -108.1613 -87.3794 -0.5117 -6.7123 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -1364.34976916 Eh
Zero-point correction 0.243864 Eh
Thermal correction to Energy 0.259923 Eh
Thermal correction to Enthalpy 0.260867 Eh
Thermal correction to Gibbs Free Energy 0.195219 Eh
Sum of electronic and zero-point Energies -1364.105905 Eh
Sum of electronic and thermal Energies -1364.089847 Eh
Sum of electronic and thermal Enthalpies -1364.088902 Eh
Sum of electronic and thermal Free Energies -1364.154550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 0.0668 -0.5898 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6997 -108.1712 -86.8237 -0.4533 -6.3495 0.5748

Report data Creative Commons License
This HTML file Creative Commons License