GENERAL INFO

Title: 000058347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1539.54433835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2355 0.1617 -1.1242 3.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6889 -131.9938 -128.1478 -5.4596 2.7109 -9.2772

JOB |

Energies

Energy Value Units
SCF Done: -1539.54419311 Eh
Zero-point correction 0.376477 Eh
Thermal correction to Energy 0.396838 Eh
Thermal correction to Enthalpy 0.397783 Eh
Thermal correction to Gibbs Free Energy 0.322639 Eh
Sum of electronic and zero-point Energies -1539.167716 Eh
Sum of electronic and thermal Energies -1539.147355 Eh
Sum of electronic and thermal Enthalpies -1539.146411 Eh
Sum of electronic and thermal Free Energies -1539.221554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2414 -1.0375 0.4207 3.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1969 -138.1610 -120.1674 2.8676 4.3755 -3.6795

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