GENERAL INFO

Title: 000196851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1134.62852569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5836 2.1103 -1.5257 5.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2823 -157.4039 -154.0479 -11.2453 -0.7822 -0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1134.62852377 Eh
Zero-point correction 0.461769 Eh
Thermal correction to Energy 0.489164 Eh
Thermal correction to Enthalpy 0.490108 Eh
Thermal correction to Gibbs Free Energy 0.399054 Eh
Sum of electronic and zero-point Energies -1134.166755 Eh
Sum of electronic and thermal Energies -1134.139360 Eh
Sum of electronic and thermal Enthalpies -1134.138416 Eh
Sum of electronic and thermal Free Energies -1134.229469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 -5.0687 1.4325 5.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6296 -157.1947 -154.1595 -10.7866 1.2960 -2.3395

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