GENERAL INFO

Title: 000057468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1734.60064684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6168 0.4333 0.2774 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2561 -167.5794 -152.2959 1.9469 -3.0693 -4.8307

JOB |

Energies

Energy Value Units
SCF Done: -1734.60046456 Eh
Zero-point correction 0.496924 Eh
Thermal correction to Energy 0.521105 Eh
Thermal correction to Enthalpy 0.522049 Eh
Thermal correction to Gibbs Free Energy 0.439906 Eh
Sum of electronic and zero-point Energies -1734.103540 Eh
Sum of electronic and thermal Energies -1734.079360 Eh
Sum of electronic and thermal Enthalpies -1734.078416 Eh
Sum of electronic and thermal Free Energies -1734.160559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6320 0.2534 0.2890 3.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8473 -168.2573 -151.8194 1.9708 -3.1202 -3.7034

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