GENERAL INFO

Title: 000117392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -866.344405141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3508 0.0619 -0.0195 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8379 -125.6285 -128.0644 6.1110 -3.9594 -5.9733

JOB |

Energies

Energy Value Units
SCF Done: -866.344414479 Eh
Zero-point correction 0.441184 Eh
Thermal correction to Energy 0.462363 Eh
Thermal correction to Enthalpy 0.463307 Eh
Thermal correction to Gibbs Free Energy 0.389266 Eh
Sum of electronic and zero-point Energies -865.903230 Eh
Sum of electronic and thermal Energies -865.882052 Eh
Sum of electronic and thermal Enthalpies -865.881108 Eh
Sum of electronic and thermal Free Energies -865.955149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3502 0.0682 0.0421 2.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9129 -121.0302 -132.7464 7.0774 1.8011 1.5545

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