GENERAL INFO

Title: 000121163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1570.89946991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6995 -2.5346 1.0824 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4085 -128.5818 -113.3987 -1.3623 -0.9953 0.1567

JOB |

Energies

Energy Value Units
SCF Done: -1570.89949926 Eh
Zero-point correction 0.279311 Eh
Thermal correction to Energy 0.297083 Eh
Thermal correction to Enthalpy 0.298027 Eh
Thermal correction to Gibbs Free Energy 0.229767 Eh
Sum of electronic and zero-point Energies -1570.620189 Eh
Sum of electronic and thermal Energies -1570.602417 Eh
Sum of electronic and thermal Enthalpies -1570.601472 Eh
Sum of electronic and thermal Free Energies -1570.669732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9971 -3.0755 -0.1729 3.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2238 -124.7632 -116.0877 -2.7335 -2.6856 -5.4202

Report data Creative Commons License
This HTML file Creative Commons License