GENERAL INFO

Title: 000028565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.48986334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 3.3209 -2.9105 4.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1515 -125.7158 -135.9343 13.0875 -8.6463 3.6394

JOB |

Energies

Energy Value Units
SCF Done: -1130.48984769 Eh
Zero-point correction 0.405398 Eh
Thermal correction to Energy 0.428581 Eh
Thermal correction to Enthalpy 0.429525 Eh
Thermal correction to Gibbs Free Energy 0.354003 Eh
Sum of electronic and zero-point Energies -1130.084450 Eh
Sum of electronic and thermal Energies -1130.061267 Eh
Sum of electronic and thermal Enthalpies -1130.060322 Eh
Sum of electronic and thermal Free Energies -1130.135844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7758 3.3563 -2.3894 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8548 -125.1746 -135.2567 17.0744 -9.9087 3.8638

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