GENERAL INFO

Title: 000056509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1096.53334472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8345 -1.4858 1.7936 4.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7965 -141.8478 -146.0676 -5.2034 6.6808 10.1100

JOB |

Energies

Energy Value Units
SCF Done: -1096.53331465 Eh
Zero-point correction 0.455019 Eh
Thermal correction to Energy 0.481800 Eh
Thermal correction to Enthalpy 0.482745 Eh
Thermal correction to Gibbs Free Energy 0.393277 Eh
Sum of electronic and zero-point Energies -1096.078296 Eh
Sum of electronic and thermal Energies -1096.051514 Eh
Sum of electronic and thermal Enthalpies -1096.050570 Eh
Sum of electronic and thermal Free Energies -1096.140038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0554 1.1879 1.5081 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7303 -138.3516 -147.8454 -5.6488 -7.7050 -8.0728

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