GENERAL INFO

Title: 000236105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO3
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: -1096.55121021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5871 -1.6928 2.4469 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7436 -149.9398 -143.9693 -6.5800 2.4023 2.9966

JOB |

Energies

Energy Value Units
SCF Done: -1096.55110919 Eh
Zero-point correction 0.452076 Eh
Thermal correction to Energy 0.479986 Eh
Thermal correction to Enthalpy 0.480931 Eh
Thermal correction to Gibbs Free Energy 0.390993 Eh
Sum of electronic and zero-point Energies -1096.099033 Eh
Sum of electronic and thermal Energies -1096.071123 Eh
Sum of electronic and thermal Enthalpies -1096.070179 Eh
Sum of electronic and thermal Free Energies -1096.160116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7883 -0.1004 2.9277 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5629 -145.6275 -150.5078 -3.1855 -4.4191 -4.1705

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