GENERAL INFO

Title: 000133047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1201.55733444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8320 3.3013 2.3148 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6929 -149.5647 -149.3585 -11.2426 -7.8121 -7.0141

JOB |

Energies

Energy Value Units
SCF Done: -1201.55719147 Eh
Zero-point correction 0.405307 Eh
Thermal correction to Energy 0.431458 Eh
Thermal correction to Enthalpy 0.432402 Eh
Thermal correction to Gibbs Free Energy 0.346224 Eh
Sum of electronic and zero-point Energies -1201.151885 Eh
Sum of electronic and thermal Energies -1201.125734 Eh
Sum of electronic and thermal Enthalpies -1201.124790 Eh
Sum of electronic and thermal Free Energies -1201.210967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5977 1.3689 3.3157 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5621 -135.3004 -156.6792 -6.1172 -9.8137 -2.9183

Report data Creative Commons License
This HTML file Creative Commons License