GENERAL INFO

Title: 000118764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -696.937966218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 0.0653 4.0178 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4559 -101.4724 -109.6220 3.8190 -19.0301 -1.2467

JOB |

Energies

Energy Value Units
SCF Done: -696.937969896 Eh
Zero-point correction 0.403506 Eh
Thermal correction to Energy 0.424445 Eh
Thermal correction to Enthalpy 0.425390 Eh
Thermal correction to Gibbs Free Energy 0.348523 Eh
Sum of electronic and zero-point Energies -696.534463 Eh
Sum of electronic and thermal Energies -696.513524 Eh
Sum of electronic and thermal Enthalpies -696.512580 Eh
Sum of electronic and thermal Free Energies -696.589447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 0.2628 -4.0099 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8643 -101.1320 -109.6714 -5.2583 19.3993 -1.0013

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