GENERAL INFO

Title: 000152624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1519.96178264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4670 -0.0214 -0.2708 1.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7286 -132.8941 -118.7350 -1.2607 0.1154 -1.8151

JOB |

Energies

Energy Value Units
SCF Done: -1519.96185072 Eh
Zero-point correction 0.320687 Eh
Thermal correction to Energy 0.339860 Eh
Thermal correction to Enthalpy 0.340804 Eh
Thermal correction to Gibbs Free Energy 0.268878 Eh
Sum of electronic and zero-point Energies -1519.641163 Eh
Sum of electronic and thermal Energies -1519.621991 Eh
Sum of electronic and thermal Enthalpies -1519.621047 Eh
Sum of electronic and thermal Free Energies -1519.692973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4641 -0.0926 -0.2709 1.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3950 -132.9983 -118.4743 -1.6800 -0.0725 -0.5692

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