GENERAL INFO

Title: 000290102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO3
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: -1057.28846476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3979 2.9221 -2.0758 5.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8308 -138.8867 -149.6225 -0.2879 14.9427 -0.5616

JOB |

Energies

Energy Value Units
SCF Done: -1057.28842753 Eh
Zero-point correction 0.428652 Eh
Thermal correction to Energy 0.453029 Eh
Thermal correction to Enthalpy 0.453974 Eh
Thermal correction to Gibbs Free Energy 0.374175 Eh
Sum of electronic and zero-point Energies -1056.859776 Eh
Sum of electronic and thermal Energies -1056.835398 Eh
Sum of electronic and thermal Enthalpies -1056.834454 Eh
Sum of electronic and thermal Free Energies -1056.914252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8828 -1.6588 -2.3662 5.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5411 -137.8538 -150.4692 -1.6040 -13.5248 5.0317

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