GENERAL INFO

Title: 000046073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1008.78625238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2720 0.6575 0.5453 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5721 -116.0120 -129.5760 -1.0232 -2.8435 -14.4811

JOB |

Energies

Energy Value Units
SCF Done: -1008.78627028 Eh
Zero-point correction 0.320097 Eh
Thermal correction to Energy 0.341915 Eh
Thermal correction to Enthalpy 0.342860 Eh
Thermal correction to Gibbs Free Energy 0.266812 Eh
Sum of electronic and zero-point Energies -1008.466173 Eh
Sum of electronic and thermal Energies -1008.444355 Eh
Sum of electronic and thermal Enthalpies -1008.443411 Eh
Sum of electronic and thermal Free Energies -1008.519458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2736 0.6086 0.5933 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6847 -114.2658 -131.3442 -1.0525 -2.8108 -13.5164

Report data Creative Commons License
This HTML file Creative Commons License