GENERAL INFO

Title: 000269957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3
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: -1094.19851864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6760 1.6202 -0.9158 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4849 -149.8396 -138.9766 1.3452 -3.0696 -4.0359

JOB |

Energies

Energy Value Units
SCF Done: -1094.19840639 Eh
Zero-point correction 0.410726 Eh
Thermal correction to Energy 0.435312 Eh
Thermal correction to Enthalpy 0.436256 Eh
Thermal correction to Gibbs Free Energy 0.355210 Eh
Sum of electronic and zero-point Energies -1093.787681 Eh
Sum of electronic and thermal Energies -1093.763095 Eh
Sum of electronic and thermal Enthalpies -1093.762150 Eh
Sum of electronic and thermal Free Energies -1093.843196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6105 1.3768 1.3816 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2094 -137.0033 -150.7762 3.4995 -1.7953 -0.3912

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