GENERAL INFO

Title: 000124750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1166.79705863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2181 2.5241 -1.1960 5.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8488 -157.7222 -149.0827 -20.1789 -5.4178 -8.5739

JOB |

Energies

Energy Value Units
SCF Done: -1166.79706109 Eh
Zero-point correction 0.445707 Eh
Thermal correction to Energy 0.470114 Eh
Thermal correction to Enthalpy 0.471058 Eh
Thermal correction to Gibbs Free Energy 0.388896 Eh
Sum of electronic and zero-point Energies -1166.351354 Eh
Sum of electronic and thermal Energies -1166.326947 Eh
Sum of electronic and thermal Enthalpies -1166.326003 Eh
Sum of electronic and thermal Free Energies -1166.408165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4900 2.0701 1.0754 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6571 -162.2637 -147.5766 22.1064 -1.8889 6.8315

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