GENERAL INFO

Title: 000246200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2N2O2
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: -1570.96988720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1298 -1.4932 -0.1648 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2609 -102.7559 -119.5148 5.2289 16.0841 8.4809

JOB |

Energies

Energy Value Units
SCF Done: -1570.96985383 Eh
Zero-point correction 0.278283 Eh
Thermal correction to Energy 0.296456 Eh
Thermal correction to Enthalpy 0.297400 Eh
Thermal correction to Gibbs Free Energy 0.227361 Eh
Sum of electronic and zero-point Energies -1570.691571 Eh
Sum of electronic and thermal Energies -1570.673398 Eh
Sum of electronic and thermal Enthalpies -1570.672454 Eh
Sum of electronic and thermal Free Energies -1570.742493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4400 0.4396 -0.1579 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5295 -96.4347 -124.9586 0.7731 -11.7088 -7.9993

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