GENERAL INFO

Title: 000068836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43120
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: -1046.83181574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1378 0.4509 2.4258 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5471 -124.4630 -126.3167 1.4230 -2.0997 -1.2575

JOB |

Energies

Energy Value Units
SCF Done: -1046.83176285 Eh
Zero-point correction 0.330573 Eh
Thermal correction to Energy 0.350910 Eh
Thermal correction to Enthalpy 0.351854 Eh
Thermal correction to Gibbs Free Energy 0.277933 Eh
Sum of electronic and zero-point Energies -1046.501190 Eh
Sum of electronic and thermal Energies -1046.480853 Eh
Sum of electronic and thermal Enthalpies -1046.479909 Eh
Sum of electronic and thermal Free Energies -1046.553830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 0.2539 2.4622 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9847 -124.1755 -126.4804 1.5933 -2.3319 -1.0813

Report data Creative Commons License
This HTML file Creative Commons License