GENERAL INFO

Title: 000129207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 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: -864.217467582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8259 0.4125 2.9736 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9790 -119.2545 -129.8997 1.8753 -1.2010 11.2169

JOB |

Energies

Energy Value Units
SCF Done: -864.217444558 Eh
Zero-point correction 0.408148 Eh
Thermal correction to Energy 0.430308 Eh
Thermal correction to Enthalpy 0.431252 Eh
Thermal correction to Gibbs Free Energy 0.356806 Eh
Sum of electronic and zero-point Energies -863.809297 Eh
Sum of electronic and thermal Energies -863.787137 Eh
Sum of electronic and thermal Enthalpies -863.786193 Eh
Sum of electronic and thermal Free Energies -863.860639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8597 -1.3233 -2.6599 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5993 -112.4940 -136.1040 -1.7777 3.7040 3.4042

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