GENERAL INFO

Title: 000028110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -657.127660224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -3.8556 0.0029 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
63.1925 -83.0829 -75.8087 -0.0734 0.0002 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -657.127660216 Eh
Zero-point correction 0.381293 Eh
Thermal correction to Energy 0.399663 Eh
Thermal correction to Enthalpy 0.400608 Eh
Thermal correction to Gibbs Free Energy 0.334972 Eh
Sum of electronic and zero-point Energies -656.746368 Eh
Sum of electronic and thermal Energies -656.727997 Eh
Sum of electronic and thermal Enthalpies -656.727053 Eh
Sum of electronic and thermal Free Energies -656.792688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.0015 2.5633 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
63.1926 -75.8087 -83.9464 0.0001 0.0075 -0.0026

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