GENERAL INFO

Title: 000040213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25796
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: -982.417641315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0313 1.5237 1.4625 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5432 -127.5545 -140.4856 6.5489 8.1777 -4.7812

JOB |

Energies

Energy Value Units
SCF Done: -982.417621796 Eh
Zero-point correction 0.435912 Eh
Thermal correction to Energy 0.462240 Eh
Thermal correction to Enthalpy 0.463184 Eh
Thermal correction to Gibbs Free Energy 0.377166 Eh
Sum of electronic and zero-point Energies -981.981710 Eh
Sum of electronic and thermal Energies -981.955382 Eh
Sum of electronic and thermal Enthalpies -981.954437 Eh
Sum of electronic and thermal Free Energies -982.040456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2724 1.1701 -1.4335 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5620 -125.0611 -140.4065 -7.6348 8.5515 3.9533

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