GENERAL INFO

Title: 000126388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1613.25253953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2065 1.8575 -0.9441 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4424 -125.8609 -130.4553 11.2488 -1.5075 0.2457

JOB |

Energies

Energy Value Units
SCF Done: -1613.25251652 Eh
Zero-point correction 0.341872 Eh
Thermal correction to Energy 0.362314 Eh
Thermal correction to Enthalpy 0.363258 Eh
Thermal correction to Gibbs Free Energy 0.287081 Eh
Sum of electronic and zero-point Energies -1612.910644 Eh
Sum of electronic and thermal Energies -1612.890202 Eh
Sum of electronic and thermal Enthalpies -1612.889258 Eh
Sum of electronic and thermal Free Energies -1612.965436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2706 1.7742 -0.8828 3.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1319 -124.6129 -130.3989 9.3516 -0.6591 0.2173

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