GENERAL INFO

Title: 000058351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1575.21826494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3555 -2.0838 0.2586 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7003 -135.1031 -126.5430 6.5463 -0.7854 -7.7788

JOB |

Energies

Energy Value Units
SCF Done: -1575.21824981 Eh
Zero-point correction 0.336715 Eh
Thermal correction to Energy 0.357157 Eh
Thermal correction to Enthalpy 0.358101 Eh
Thermal correction to Gibbs Free Energy 0.282070 Eh
Sum of electronic and zero-point Energies -1574.881535 Eh
Sum of electronic and thermal Energies -1574.861093 Eh
Sum of electronic and thermal Enthalpies -1574.860148 Eh
Sum of electronic and thermal Free Energies -1574.936180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0454 -2.2437 0.3424 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1801 -133.4866 -126.1913 6.9373 0.3436 -7.4410

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