GENERAL INFO

Title: 000035327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 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: -1480.70106584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7197 -1.4220 0.7866 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9444 -129.0548 -105.4845 -2.4861 -4.9184 -3.2212

JOB |

Energies

Energy Value Units
SCF Done: -1480.70107032 Eh
Zero-point correction 0.291841 Eh
Thermal correction to Energy 0.309889 Eh
Thermal correction to Enthalpy 0.310834 Eh
Thermal correction to Gibbs Free Energy 0.241284 Eh
Sum of electronic and zero-point Energies -1480.409229 Eh
Sum of electronic and thermal Energies -1480.391181 Eh
Sum of electronic and thermal Enthalpies -1480.390237 Eh
Sum of electronic and thermal Free Energies -1480.459787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6530 -1.5781 0.7103 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2859 -128.1982 -104.5980 -4.9188 -3.5348 -1.6390

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