GENERAL INFO

Title: 000240886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2N2O2
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: -1648.26885924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.4551 -0.0042 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5057 -123.2271 -127.4764 0.0313 -23.8930 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1648.26887365 Eh
Zero-point correction 0.312364 Eh
Thermal correction to Energy 0.332333 Eh
Thermal correction to Enthalpy 0.333277 Eh
Thermal correction to Gibbs Free Energy 0.261034 Eh
Sum of electronic and zero-point Energies -1647.956510 Eh
Sum of electronic and thermal Energies -1647.936541 Eh
Sum of electronic and thermal Enthalpies -1647.935597 Eh
Sum of electronic and thermal Free Energies -1648.007840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4549 -0.0006 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9448 -122.1048 -131.0374 -0.0004 -22.1495 -0.0030

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