GENERAL INFO

Title: 000046418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 2 N 1 O 1
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: -1363.16973874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0252 -1.9286 1.2498 3.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3594 -108.1022 -85.8907 7.5677 -7.5841 1.9204

JOB |

Energies

Energy Value Units
SCF Done: -1363.16972083 Eh
Zero-point correction 0.220594 Eh
Thermal correction to Energy 0.236173 Eh
Thermal correction to Enthalpy 0.237117 Eh
Thermal correction to Gibbs Free Energy 0.171958 Eh
Sum of electronic and zero-point Energies -1362.949127 Eh
Sum of electronic and thermal Energies -1362.933548 Eh
Sum of electronic and thermal Enthalpies -1362.932604 Eh
Sum of electronic and thermal Free Energies -1362.997763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 1.4680 -1.2687 3.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0217 -111.4869 -85.4430 -5.0787 6.8501 2.7688

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