GENERAL INFO

Title: 000004361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 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: -986.726312202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9194 -2.9518 0.2786 5.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0325 -138.0554 -151.6561 -25.0947 2.5485 -4.7310

JOB |

Energies

Energy Value Units
SCF Done: -986.726300860 Eh
Zero-point correction 0.493519 Eh
Thermal correction to Energy 0.521965 Eh
Thermal correction to Enthalpy 0.522910 Eh
Thermal correction to Gibbs Free Energy 0.430198 Eh
Sum of electronic and zero-point Energies -986.232782 Eh
Sum of electronic and thermal Energies -986.204336 Eh
Sum of electronic and thermal Enthalpies -986.203391 Eh
Sum of electronic and thermal Free Energies -986.296103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9380 -2.8914 -0.4961 5.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0227 -137.8520 -151.4485 24.5950 4.1137 4.6476

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