GENERAL INFO

Title: 000262475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl2N3O2
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: -1586.92332867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 2.6268 3.8492 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1702 -119.1274 -117.8675 -3.4310 3.1575 -1.5844

JOB |

Energies

Energy Value Units
SCF Done: -1586.92328071 Eh
Zero-point correction 0.261534 Eh
Thermal correction to Energy 0.280347 Eh
Thermal correction to Enthalpy 0.281291 Eh
Thermal correction to Gibbs Free Energy 0.213567 Eh
Sum of electronic and zero-point Energies -1586.661747 Eh
Sum of electronic and thermal Energies -1586.642934 Eh
Sum of electronic and thermal Enthalpies -1586.641989 Eh
Sum of electronic and thermal Free Energies -1586.709714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4642 -3.8985 -2.5582 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7291 -116.6990 -117.1359 1.3435 -3.1118 0.7847

Report data Creative Commons License
This HTML file Creative Commons License