GENERAL INFO

Title: 000038468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24901
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: -1518.89357214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5308 -1.5243 2.8102 3.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2348 -121.9543 -112.7670 8.9376 0.1391 6.2666

JOB |

Energies

Energy Value Units
SCF Done: -1518.89362279 Eh
Zero-point correction 0.307845 Eh
Thermal correction to Energy 0.328969 Eh
Thermal correction to Enthalpy 0.329913 Eh
Thermal correction to Gibbs Free Energy 0.253493 Eh
Sum of electronic and zero-point Energies -1518.585778 Eh
Sum of electronic and thermal Energies -1518.564654 Eh
Sum of electronic and thermal Enthalpies -1518.563710 Eh
Sum of electronic and thermal Free Energies -1518.640129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 -2.7598 -1.9521 3.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0399 -119.9995 -108.7294 -8.8120 0.3974 -2.2917

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