GENERAL INFO

Title: 000058270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -619.605802108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8516 0.1529 -0.0523 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1623 -92.8944 -97.4467 1.5262 -0.0790 -1.1687

JOB |

Energies

Energy Value Units
SCF Done: -619.605846730 Eh
Zero-point correction 0.368992 Eh
Thermal correction to Energy 0.387314 Eh
Thermal correction to Enthalpy 0.388258 Eh
Thermal correction to Gibbs Free Energy 0.321501 Eh
Sum of electronic and zero-point Energies -619.236855 Eh
Sum of electronic and thermal Energies -619.218533 Eh
Sum of electronic and thermal Enthalpies -619.217589 Eh
Sum of electronic and thermal Free Energies -619.284346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8532 -0.1094 -0.0294 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1573 -92.5491 -97.7272 1.6404 -0.2035 0.0166

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