GENERAL INFO

Title: 000272602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.73492852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 0.9661 1.7639 2.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5713 -108.2824 -118.6629 -1.2425 3.3272 -2.3451

JOB |

Energies

Energy Value Units
SCF Done: -1008.73492456 Eh
Zero-point correction 0.321667 Eh
Thermal correction to Energy 0.341965 Eh
Thermal correction to Enthalpy 0.342910 Eh
Thermal correction to Gibbs Free Energy 0.273103 Eh
Sum of electronic and zero-point Energies -1008.413257 Eh
Sum of electronic and thermal Energies -1008.392959 Eh
Sum of electronic and thermal Enthalpies -1008.392015 Eh
Sum of electronic and thermal Free Energies -1008.461822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 0.7790 1.8964 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1925 -109.9063 -119.0738 -8.2611 0.4133 -1.4534

Report data Creative Commons License
This HTML file Creative Commons License