GENERAL INFO

Title: 000052377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34073
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: -1238.57615251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9193 -2.5066 3.9737 5.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1707 -145.3769 -150.0148 16.4677 15.9089 4.3918

JOB |

Energies

Energy Value Units
SCF Done: -1238.57613430 Eh
Zero-point correction 0.391954 Eh
Thermal correction to Energy 0.419001 Eh
Thermal correction to Enthalpy 0.419945 Eh
Thermal correction to Gibbs Free Energy 0.331305 Eh
Sum of electronic and zero-point Energies -1238.184181 Eh
Sum of electronic and thermal Energies -1238.157133 Eh
Sum of electronic and thermal Enthalpies -1238.156189 Eh
Sum of electronic and thermal Free Energies -1238.244829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 -3.0828 3.6120 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6502 -148.3488 -151.3179 13.4094 17.8577 2.8185

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