GENERAL INFO

Title: 000040498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1124.16818230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9712 -0.7850 -0.6339 6.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7321 -135.6786 -134.8062 2.3391 -0.2678 6.7055

JOB |

Energies

Energy Value Units
SCF Done: -1124.16825143 Eh
Zero-point correction 0.361704 Eh
Thermal correction to Energy 0.384183 Eh
Thermal correction to Enthalpy 0.385127 Eh
Thermal correction to Gibbs Free Energy 0.309111 Eh
Sum of electronic and zero-point Energies -1123.806547 Eh
Sum of electronic and thermal Energies -1123.784069 Eh
Sum of electronic and thermal Enthalpies -1123.783125 Eh
Sum of electronic and thermal Free Energies -1123.859140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8518 -1.4093 0.6575 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8798 -135.0772 -134.9071 -2.5432 -1.3016 -6.6016

Report data Creative Commons License
This HTML file Creative Commons License