GENERAL INFO

Title: 000296195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186437
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: -1057.27396469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 0.5933 0.8807 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7031 -126.7524 -145.3092 1.1812 -2.2571 0.3258

JOB |

Energies

Energy Value Units
SCF Done: -1057.27385411 Eh
Zero-point correction 0.430357 Eh
Thermal correction to Energy 0.453856 Eh
Thermal correction to Enthalpy 0.454800 Eh
Thermal correction to Gibbs Free Energy 0.378291 Eh
Sum of electronic and zero-point Energies -1056.843498 Eh
Sum of electronic and thermal Energies -1056.819998 Eh
Sum of electronic and thermal Enthalpies -1056.819054 Eh
Sum of electronic and thermal Free Energies -1056.895563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0300 0.5516 0.9081 1.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7274 -127.0343 -144.9985 1.9444 -2.3694 1.2292

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