GENERAL INFO

Title: 000216074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.821653614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 3.6868 -0.4511 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1880 -112.7896 -141.1320 11.6189 3.1265 2.1847

JOB |

Energies

Energy Value Units
SCF Done: -979.821619639 Eh
Zero-point correction 0.383642 Eh
Thermal correction to Energy 0.404309 Eh
Thermal correction to Enthalpy 0.405253 Eh
Thermal correction to Gibbs Free Energy 0.334351 Eh
Sum of electronic and zero-point Energies -979.437978 Eh
Sum of electronic and thermal Energies -979.417310 Eh
Sum of electronic and thermal Enthalpies -979.416366 Eh
Sum of electronic and thermal Free Energies -979.487269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5255 -3.6729 -0.4806 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1780 -120.0289 -141.1763 13.6880 -3.0227 -0.5950

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