GENERAL INFO

Title: 000165547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103820
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: -1166.76437547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5848 2.3554 -0.1793 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3967 -157.3177 -149.5796 19.3047 7.7927 -2.4685

JOB |

Energies

Energy Value Units
SCF Done: -1166.76444136 Eh
Zero-point correction 0.448702 Eh
Thermal correction to Energy 0.470781 Eh
Thermal correction to Enthalpy 0.471725 Eh
Thermal correction to Gibbs Free Energy 0.395789 Eh
Sum of electronic and zero-point Energies -1166.315739 Eh
Sum of electronic and thermal Energies -1166.293660 Eh
Sum of electronic and thermal Enthalpies -1166.292716 Eh
Sum of electronic and thermal Free Energies -1166.368652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7092 -2.0373 0.5168 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9791 -160.2196 -149.5980 -19.2279 -6.0189 -2.9527

Report data Creative Commons License
This HTML file Creative Commons License