GENERAL INFO

Title: 000099792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -658.836885285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5147 0.5754 -0.6514 1.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3057 -102.1595 -101.7152 0.2991 -2.0117 -0.9791

JOB |

Energies

Energy Value Units
SCF Done: -658.836856484 Eh
Zero-point correction 0.400993 Eh
Thermal correction to Energy 0.418848 Eh
Thermal correction to Enthalpy 0.419792 Eh
Thermal correction to Gibbs Free Energy 0.353505 Eh
Sum of electronic and zero-point Energies -658.435864 Eh
Sum of electronic and thermal Energies -658.418009 Eh
Sum of electronic and thermal Enthalpies -658.417065 Eh
Sum of electronic and thermal Free Energies -658.483352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 0.7098 0.5067 1.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1972 -101.7876 -102.2420 -0.7115 -1.8436 0.9065

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