GENERAL INFO

Title: 000137790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1
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: -679.703818565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7176 -0.7028 -0.0097 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4528 -101.3753 -110.8642 3.0241 0.0369 0.0708

JOB |

Energies

Energy Value Units
SCF Done: -679.703819170 Eh
Zero-point correction 0.393633 Eh
Thermal correction to Energy 0.413689 Eh
Thermal correction to Enthalpy 0.414634 Eh
Thermal correction to Gibbs Free Energy 0.342085 Eh
Sum of electronic and zero-point Energies -679.310186 Eh
Sum of electronic and thermal Energies -679.290130 Eh
Sum of electronic and thermal Enthalpies -679.289186 Eh
Sum of electronic and thermal Free Energies -679.361734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7181 -0.7008 0.0048 2.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4312 -101.3760 -110.8647 -3.2742 0.0102 -0.0173

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