GENERAL INFO

Title: 000194405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 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: -1309.55606514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -2.3270 1.3283 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2683 -150.0256 -171.0179 -20.2027 1.2231 5.9756

JOB |

Energies

Energy Value Units
SCF Done: -1309.55595251 Eh
Zero-point correction 0.381888 Eh
Thermal correction to Energy 0.407554 Eh
Thermal correction to Enthalpy 0.408498 Eh
Thermal correction to Gibbs Free Energy 0.320927 Eh
Sum of electronic and zero-point Energies -1309.174065 Eh
Sum of electronic and thermal Energies -1309.148399 Eh
Sum of electronic and thermal Enthalpies -1309.147455 Eh
Sum of electronic and thermal Free Energies -1309.235026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 0.8732 -2.7472 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1512 -158.9825 -166.4428 13.1793 -15.8654 -8.4713

Report data Creative Commons License
This HTML file Creative Commons License