GENERAL INFO

Title: 000156688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1045.67404332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 -2.4958 1.0064 2.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4509 -146.8245 -123.6126 26.3414 6.0666 0.5060

JOB |

Energies

Energy Value Units
SCF Done: -1045.67392271 Eh
Zero-point correction 0.315227 Eh
Thermal correction to Energy 0.337731 Eh
Thermal correction to Enthalpy 0.338676 Eh
Thermal correction to Gibbs Free Energy 0.262829 Eh
Sum of electronic and zero-point Energies -1045.358696 Eh
Sum of electronic and thermal Energies -1045.336191 Eh
Sum of electronic and thermal Enthalpies -1045.335247 Eh
Sum of electronic and thermal Free Energies -1045.411093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 2.6754 0.5709 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9142 -143.1367 -125.5468 26.0860 -10.5937 4.3686

Report data Creative Commons License
This HTML file Creative Commons License