GENERAL INFO

Title: 000104094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 5
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: -1238.50193278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5031 1.4501 -0.7849 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7024 -155.1273 -147.4779 -10.1110 2.3161 -10.6754

JOB |

Energies

Energy Value Units
SCF Done: -1238.50197549 Eh
Zero-point correction 0.392640 Eh
Thermal correction to Energy 0.419073 Eh
Thermal correction to Enthalpy 0.420018 Eh
Thermal correction to Gibbs Free Energy 0.332641 Eh
Sum of electronic and zero-point Energies -1238.109336 Eh
Sum of electronic and thermal Energies -1238.082902 Eh
Sum of electronic and thermal Enthalpies -1238.081958 Eh
Sum of electronic and thermal Free Energies -1238.169334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5742 0.1370 1.5749 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7074 -156.1390 -145.7195 0.6872 -12.5820 10.6246

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