GENERAL INFO

Title: 000086137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1046.82745590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1868 0.3734 -0.9507 6.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8137 -136.3480 -130.0195 22.3694 3.3648 6.0203

JOB |

Energies

Energy Value Units
SCF Done: -1046.82743334 Eh
Zero-point correction 0.322984 Eh
Thermal correction to Energy 0.345701 Eh
Thermal correction to Enthalpy 0.346645 Eh
Thermal correction to Gibbs Free Energy 0.269740 Eh
Sum of electronic and zero-point Energies -1046.504449 Eh
Sum of electronic and thermal Energies -1046.481733 Eh
Sum of electronic and thermal Enthalpies -1046.480788 Eh
Sum of electronic and thermal Free Energies -1046.557693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1576 -0.2042 -1.1674 6.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5245 -133.0153 -133.0635 23.4127 1.9405 -6.1355

Report data Creative Commons License
This HTML file Creative Commons License