GENERAL INFO

Title: 000186391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1122.01092677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 5.5528 -1.5503 5.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5034 -135.3243 -151.4511 7.9791 -8.5027 4.3379

JOB |

Energies

Energy Value Units
SCF Done: -1122.01086101 Eh
Zero-point correction 0.327026 Eh
Thermal correction to Energy 0.350829 Eh
Thermal correction to Enthalpy 0.351773 Eh
Thermal correction to Gibbs Free Energy 0.271981 Eh
Sum of electronic and zero-point Energies -1121.683835 Eh
Sum of electronic and thermal Energies -1121.660032 Eh
Sum of electronic and thermal Enthalpies -1121.659088 Eh
Sum of electronic and thermal Free Energies -1121.738880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6173 5.5437 1.5542 5.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6338 -135.1965 -143.8812 -7.9564 -16.5157 -4.0537

Report data Creative Commons License
This HTML file Creative Commons License