GENERAL INFO

Title: 000058789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1058.54868371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1999 0.5400 -2.0426 3.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5008 -137.8125 -148.4632 5.9145 -2.9573 0.7821

JOB |

Energies

Energy Value Units
SCF Done: -1058.54858928 Eh
Zero-point correction 0.453598 Eh
Thermal correction to Energy 0.475818 Eh
Thermal correction to Enthalpy 0.476763 Eh
Thermal correction to Gibbs Free Energy 0.401310 Eh
Sum of electronic and zero-point Energies -1058.094991 Eh
Sum of electronic and thermal Energies -1058.072771 Eh
Sum of electronic and thermal Enthalpies -1058.071827 Eh
Sum of electronic and thermal Free Energies -1058.147280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2876 -0.4128 -1.9300 3.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0335 -138.7792 -148.5166 5.9239 2.2497 -1.7187

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