GENERAL INFO

Title: 000059588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1519.01983793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4661 0.3623 1.2547 3.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9215 -116.0949 -113.1532 -3.9931 3.1272 0.9045

JOB |

Energies

Energy Value Units
SCF Done: -1519.01988852 Eh
Zero-point correction 0.313666 Eh
Thermal correction to Energy 0.332102 Eh
Thermal correction to Enthalpy 0.333047 Eh
Thermal correction to Gibbs Free Energy 0.262844 Eh
Sum of electronic and zero-point Energies -1518.706223 Eh
Sum of electronic and thermal Energies -1518.687786 Eh
Sum of electronic and thermal Enthalpies -1518.686842 Eh
Sum of electronic and thermal Free Energies -1518.757045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4518 0.1347 1.3351 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7075 -116.5818 -113.5297 -5.5735 3.3262 1.8884

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