GENERAL INFO

Title: 000242436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO5
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: -1205.23826165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2360 0.1462 -0.3085 3.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6597 -155.8116 -147.6338 -2.6180 15.6354 6.6503

JOB |

Energies

Energy Value Units
SCF Done: -1205.23823607 Eh
Zero-point correction 0.391590 Eh
Thermal correction to Energy 0.418055 Eh
Thermal correction to Enthalpy 0.418999 Eh
Thermal correction to Gibbs Free Energy 0.333883 Eh
Sum of electronic and zero-point Energies -1204.846647 Eh
Sum of electronic and thermal Energies -1204.820181 Eh
Sum of electronic and thermal Enthalpies -1204.819237 Eh
Sum of electronic and thermal Free Energies -1204.904353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2450 0.1157 0.2094 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2234 -155.2471 -149.2646 1.2985 15.6455 -7.1489

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