GENERAL INFO

Title: 000039334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1022.42349440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1637 -2.4452 -2.2219 4.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8585 -149.2495 -145.2850 0.4398 -5.3047 -2.2390

JOB |

Energies

Energy Value Units
SCF Done: -1022.42345733 Eh
Zero-point correction 0.461746 Eh
Thermal correction to Energy 0.485918 Eh
Thermal correction to Enthalpy 0.486862 Eh
Thermal correction to Gibbs Free Energy 0.404550 Eh
Sum of electronic and zero-point Energies -1021.961711 Eh
Sum of electronic and thermal Energies -1021.937539 Eh
Sum of electronic and thermal Enthalpies -1021.936595 Eh
Sum of electronic and thermal Free Energies -1022.018907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2869 1.4362 2.8394 4.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7512 -147.9917 -147.3360 -0.9132 5.5816 -2.2892

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