GENERAL INFO

Title: 000091106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.176260048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 0.7754 -0.2601 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5234 -90.9237 -108.0227 1.1804 1.9687 0.4883

JOB |

Energies

Energy Value Units
SCF Done: -734.176242738 Eh
Zero-point correction 0.405339 Eh
Thermal correction to Energy 0.423700 Eh
Thermal correction to Enthalpy 0.424644 Eh
Thermal correction to Gibbs Free Energy 0.357568 Eh
Sum of electronic and zero-point Energies -733.770904 Eh
Sum of electronic and thermal Energies -733.752543 Eh
Sum of electronic and thermal Enthalpies -733.751599 Eh
Sum of electronic and thermal Free Energies -733.818675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 -0.5721 -0.1447 0.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7052 -90.9228 -107.9058 -2.2809 -3.9041 -0.2958

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