GENERAL INFO

Title: 000052814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -660.034049411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2373 1.8157 -0.0314 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7948 -105.7710 -100.8946 0.9233 -0.7553 -1.3493

JOB |

Energies

Energy Value Units
SCF Done: -660.034009281 Eh
Zero-point correction 0.419762 Eh
Thermal correction to Energy 0.440179 Eh
Thermal correction to Enthalpy 0.441123 Eh
Thermal correction to Gibbs Free Energy 0.368340 Eh
Sum of electronic and zero-point Energies -659.614247 Eh
Sum of electronic and thermal Energies -659.593830 Eh
Sum of electronic and thermal Enthalpies -659.592886 Eh
Sum of electronic and thermal Free Energies -659.665670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -1.8200 -0.0301 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7721 -105.7720 -100.9819 -0.8963 0.7351 -1.5631

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