GENERAL INFO

Title: 000042624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1454.37206234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -3.0642 -0.5000 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4714 -107.2836 -92.6074 -2.5750 10.0311 8.9524

JOB |

Energies

Energy Value Units
SCF Done: -1454.37203066 Eh
Zero-point correction 0.215317 Eh
Thermal correction to Energy 0.231555 Eh
Thermal correction to Enthalpy 0.232499 Eh
Thermal correction to Gibbs Free Energy 0.167520 Eh
Sum of electronic and zero-point Energies -1454.156714 Eh
Sum of electronic and thermal Energies -1454.140476 Eh
Sum of electronic and thermal Enthalpies -1454.139531 Eh
Sum of electronic and thermal Free Energies -1454.204511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -3.2230 1.5768 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5606 -103.7971 -87.3973 11.9494 7.4160 0.7704

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