GENERAL INFO

Title: 000033442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.22231354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3556 3.2703 2.9524 6.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5173 -149.0896 -141.2570 15.2509 -5.3601 7.9323

JOB |

Energies

Energy Value Units
SCF Done: -1131.22235861 Eh
Zero-point correction 0.409437 Eh
Thermal correction to Energy 0.435209 Eh
Thermal correction to Enthalpy 0.436154 Eh
Thermal correction to Gibbs Free Energy 0.350781 Eh
Sum of electronic and zero-point Energies -1130.812922 Eh
Sum of electronic and thermal Energies -1130.787149 Eh
Sum of electronic and thermal Enthalpies -1130.786205 Eh
Sum of electronic and thermal Free Energies -1130.871577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2772 -3.5342 -2.7569 6.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2284 -148.8542 -142.0922 -14.8101 5.8553 8.6095

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