GENERAL INFO

Title: 000274809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.26546976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5805 -0.7752 -1.1319 1.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6496 -139.6512 -136.2323 6.0735 1.2253 0.2897

JOB |

Energies

Energy Value Units
SCF Done: -1020.26541772 Eh
Zero-point correction 0.430922 Eh
Thermal correction to Energy 0.454784 Eh
Thermal correction to Enthalpy 0.455728 Eh
Thermal correction to Gibbs Free Energy 0.372891 Eh
Sum of electronic and zero-point Energies -1019.834496 Eh
Sum of electronic and thermal Energies -1019.810634 Eh
Sum of electronic and thermal Enthalpies -1019.809690 Eh
Sum of electronic and thermal Free Energies -1019.892527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8458 1.0752 -0.5908 1.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8132 -140.5848 -138.1621 4.3274 1.8035 -2.8416

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