GENERAL INFO

Title: 000118309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -941.517479344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6775 0.8054 3.6367 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5453 -133.6140 -135.4803 -1.9930 -4.4464 -1.3268

JOB |

Energies

Energy Value Units
SCF Done: -941.517507602 Eh
Zero-point correction 0.442493 Eh
Thermal correction to Energy 0.466318 Eh
Thermal correction to Enthalpy 0.467262 Eh
Thermal correction to Gibbs Free Energy 0.385938 Eh
Sum of electronic and zero-point Energies -941.075014 Eh
Sum of electronic and thermal Energies -941.051190 Eh
Sum of electronic and thermal Enthalpies -941.050246 Eh
Sum of electronic and thermal Free Energies -941.131569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6673 -0.2934 3.7152 3.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3430 -132.6484 -135.8926 -3.0433 5.3031 0.3162

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