GENERAL INFO

Title: 000052576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3
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: -790.195218019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 0.1668 -0.6819 0.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1373 -114.9562 -118.2179 -3.8374 -1.3199 -1.5079

JOB |

Energies

Energy Value Units
SCF Done: -790.195255931 Eh
Zero-point correction 0.429563 Eh
Thermal correction to Energy 0.448794 Eh
Thermal correction to Enthalpy 0.449739 Eh
Thermal correction to Gibbs Free Energy 0.380547 Eh
Sum of electronic and zero-point Energies -789.765693 Eh
Sum of electronic and thermal Energies -789.746462 Eh
Sum of electronic and thermal Enthalpies -789.745517 Eh
Sum of electronic and thermal Free Energies -789.814709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 -0.2117 0.6671 0.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0167 -114.8212 -118.4056 3.7619 1.5150 -1.2581

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