GENERAL INFO

Title: 000246208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N2O2
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: -1649.48563608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9895 -2.1222 -2.1738 5.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7506 -120.2640 -129.4680 -10.0203 -3.5838 2.5997

JOB |

Energies

Energy Value Units
SCF Done: -1649.48564636 Eh
Zero-point correction 0.335686 Eh
Thermal correction to Energy 0.356607 Eh
Thermal correction to Enthalpy 0.357551 Eh
Thermal correction to Gibbs Free Energy 0.282882 Eh
Sum of electronic and zero-point Energies -1649.149960 Eh
Sum of electronic and thermal Energies -1649.129039 Eh
Sum of electronic and thermal Enthalpies -1649.128095 Eh
Sum of electronic and thermal Free Energies -1649.202764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9007 -0.7968 3.0766 5.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5903 -122.1649 -126.3487 9.7822 -5.8145 -4.3162

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