GENERAL INFO

Title: 000131921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1148.31195086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 -1.5792 3.2240 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3901 -142.3707 -155.6481 -10.1462 -7.0173 1.2158

JOB |

Energies

Energy Value Units
SCF Done: -1148.31193161 Eh
Zero-point correction 0.408401 Eh
Thermal correction to Energy 0.432237 Eh
Thermal correction to Enthalpy 0.433181 Eh
Thermal correction to Gibbs Free Energy 0.351620 Eh
Sum of electronic and zero-point Energies -1147.903530 Eh
Sum of electronic and thermal Energies -1147.879694 Eh
Sum of electronic and thermal Enthalpies -1147.878750 Eh
Sum of electronic and thermal Free Energies -1147.960311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 -1.4753 3.2267 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2605 -144.7607 -155.9727 -8.2814 -7.1020 0.7259

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