GENERAL INFO

Title: 000192014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 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: -1354.89948147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1196 1.5210 -0.0334 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6445 -149.0233 -152.5573 -0.6095 -5.0182 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -1354.89946397 Eh
Zero-point correction 0.440337 Eh
Thermal correction to Energy 0.469958 Eh
Thermal correction to Enthalpy 0.470903 Eh
Thermal correction to Gibbs Free Energy 0.376665 Eh
Sum of electronic and zero-point Energies -1354.459127 Eh
Sum of electronic and thermal Energies -1354.429506 Eh
Sum of electronic and thermal Enthalpies -1354.428561 Eh
Sum of electronic and thermal Free Energies -1354.522798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 1.5202 -0.0343 1.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1037 -149.4103 -152.1058 -0.2238 -3.6973 0.3158

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