GENERAL INFO

Title: 000276148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO4
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: -1131.24840353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5300 0.7958 2.9645 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9950 -134.6280 -142.5446 0.1259 -12.6923 -3.3552

JOB |

Energies

Energy Value Units
SCF Done: -1131.24843510 Eh
Zero-point correction 0.409873 Eh
Thermal correction to Energy 0.435110 Eh
Thermal correction to Enthalpy 0.436054 Eh
Thermal correction to Gibbs Free Energy 0.352631 Eh
Sum of electronic and zero-point Energies -1130.838562 Eh
Sum of electronic and thermal Energies -1130.813325 Eh
Sum of electronic and thermal Enthalpies -1130.812381 Eh
Sum of electronic and thermal Free Energies -1130.895804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9881 0.7630 -2.6886 3.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3686 -135.3297 -144.8047 1.3764 -12.1930 5.5048

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