GENERAL INFO

Title: 000006462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 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: -982.431200397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5936 0.7786 0.5239 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9882 -142.5253 -135.1657 -1.3691 -3.8388 0.5650

JOB |

Energies

Energy Value Units
SCF Done: -982.431179280 Eh
Zero-point correction 0.438150 Eh
Thermal correction to Energy 0.463807 Eh
Thermal correction to Enthalpy 0.464751 Eh
Thermal correction to Gibbs Free Energy 0.376956 Eh
Sum of electronic and zero-point Energies -981.993030 Eh
Sum of electronic and thermal Energies -981.967372 Eh
Sum of electronic and thermal Enthalpies -981.966428 Eh
Sum of electronic and thermal Free Energies -982.054223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6010 0.8725 -0.3055 1.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5697 -141.5861 -136.1679 3.4930 -1.5500 -2.7372

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