GENERAL INFO

Title: 000058982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 Cl 2 N 2
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: -1619.23632928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2242 -1.0060 -1.2765 2.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6248 -141.7846 -135.2670 -40.4138 -0.6019 -1.5013

JOB |

Energies

Energy Value Units
SCF Done: -1619.23632034 Eh
Zero-point correction 0.451011 Eh
Thermal correction to Energy 0.476906 Eh
Thermal correction to Enthalpy 0.477851 Eh
Thermal correction to Gibbs Free Energy 0.386343 Eh
Sum of electronic and zero-point Energies -1618.785309 Eh
Sum of electronic and thermal Energies -1618.759414 Eh
Sum of electronic and thermal Enthalpies -1618.758470 Eh
Sum of electronic and thermal Free Energies -1618.849978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1748 -1.1969 1.1530 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2590 -138.0308 -134.8716 38.1870 3.2476 1.0351

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