GENERAL INFO

Title: 000283064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180558
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: -1057.37338579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 5.3662 2.1632 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1016 -152.2944 -141.8484 0.0911 5.8573 -3.3211

JOB |

Energies

Energy Value Units
SCF Done: -1057.37334206 Eh
Zero-point correction 0.435049 Eh
Thermal correction to Energy 0.456702 Eh
Thermal correction to Enthalpy 0.457646 Eh
Thermal correction to Gibbs Free Energy 0.386780 Eh
Sum of electronic and zero-point Energies -1056.938293 Eh
Sum of electronic and thermal Energies -1056.916641 Eh
Sum of electronic and thermal Enthalpies -1056.915696 Eh
Sum of electronic and thermal Free Energies -1056.986562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0422 5.3024 -2.3196 5.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8473 -151.4663 -142.3348 0.6142 5.6459 3.5772

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