GENERAL INFO

Title: 000038506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -1597.41521553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5259 0.4506 -2.2101 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2567 -128.2642 -128.5382 4.8225 -13.5506 9.7904

JOB |

Energies

Energy Value Units
SCF Done: -1597.41510675 Eh
Zero-point correction 0.363766 Eh
Thermal correction to Energy 0.386236 Eh
Thermal correction to Enthalpy 0.387180 Eh
Thermal correction to Gibbs Free Energy 0.308199 Eh
Sum of electronic and zero-point Energies -1597.051341 Eh
Sum of electronic and thermal Energies -1597.028870 Eh
Sum of electronic and thermal Enthalpies -1597.027926 Eh
Sum of electronic and thermal Free Energies -1597.106907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 -0.1177 -2.3476 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0709 -126.2994 -128.5408 3.3072 14.6383 -9.6155

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