GENERAL INFO

Title: 000196949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 10
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: -1500.05531283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2930 -4.6222 0.0048 9.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4006 -169.8565 -170.2242 20.1549 4.3190 -12.0232

JOB |

Energies

Energy Value Units
SCF Done: -1500.05520320 Eh
Zero-point correction 0.396989 Eh
Thermal correction to Energy 0.424985 Eh
Thermal correction to Enthalpy 0.425929 Eh
Thermal correction to Gibbs Free Energy 0.338358 Eh
Sum of electronic and zero-point Energies -1499.658214 Eh
Sum of electronic and thermal Energies -1499.630218 Eh
Sum of electronic and thermal Enthalpies -1499.629274 Eh
Sum of electronic and thermal Free Energies -1499.716845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7326 5.4990 -0.3446 9.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8173 -172.0146 -170.8655 -15.9813 -9.8803 -11.9952

Report data Creative Commons License
This HTML file Creative Commons License