GENERAL INFO

Title: 000104945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1196.64805348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6248 -0.2148 -0.6470 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4798 -160.2922 -147.1178 -7.1489 -4.3378 2.4330

JOB |

Energies

Energy Value Units
SCF Done: -1196.64797222 Eh
Zero-point correction 0.391998 Eh
Thermal correction to Energy 0.414370 Eh
Thermal correction to Enthalpy 0.415314 Eh
Thermal correction to Gibbs Free Energy 0.338817 Eh
Sum of electronic and zero-point Energies -1196.255975 Eh
Sum of electronic and thermal Energies -1196.233602 Eh
Sum of electronic and thermal Enthalpies -1196.232658 Eh
Sum of electronic and thermal Free Energies -1196.309155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6317 -0.1487 0.6052 5.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7437 -160.6184 -146.7423 6.1559 -5.3059 -1.1887

Report data Creative Commons License
This HTML file Creative Commons License