GENERAL INFO

Title: 000039224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 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: -1289.22318201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8451 -0.8288 -0.7175 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7014 -102.8082 -82.0949 4.2640 -0.9012 -0.5589

JOB |

Energies

Energy Value Units
SCF Done: -1289.22305677 Eh
Zero-point correction 0.240068 Eh
Thermal correction to Energy 0.254901 Eh
Thermal correction to Enthalpy 0.255846 Eh
Thermal correction to Gibbs Free Energy 0.193751 Eh
Sum of electronic and zero-point Energies -1288.982988 Eh
Sum of electronic and thermal Energies -1288.968155 Eh
Sum of electronic and thermal Enthalpies -1288.967211 Eh
Sum of electronic and thermal Free Energies -1289.029305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9942 -2.2341 0.5702 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1451 -94.4407 -81.9128 -8.7460 -0.2014 0.1805

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