GENERAL INFO

Title: 000183009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 8
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: -1387.74698353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3039 -2.0200 -0.6124 4.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9740 -146.6479 -164.3035 -1.5228 1.5341 -8.5957

JOB |

Energies

Energy Value Units
SCF Done: -1387.74687155 Eh
Zero-point correction 0.390187 Eh
Thermal correction to Energy 0.418660 Eh
Thermal correction to Enthalpy 0.419604 Eh
Thermal correction to Gibbs Free Energy 0.324369 Eh
Sum of electronic and zero-point Energies -1387.356685 Eh
Sum of electronic and thermal Energies -1387.328211 Eh
Sum of electronic and thermal Enthalpies -1387.327267 Eh
Sum of electronic and thermal Free Energies -1387.422503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9671 -2.6778 0.2746 4.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6109 -153.0953 -160.8142 -10.6085 8.0956 -10.5813

Report data Creative Commons License
This HTML file Creative Commons License