GENERAL INFO

Title: 000265611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O2
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: -953.063590364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2702 0.6097 0.1694 5.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8052 -128.8862 -123.9662 1.3279 -0.6274 -0.2194

JOB |

Energies

Energy Value Units
SCF Done: -953.063608776 Eh
Zero-point correction 0.359976 Eh
Thermal correction to Energy 0.380678 Eh
Thermal correction to Enthalpy 0.381622 Eh
Thermal correction to Gibbs Free Energy 0.310083 Eh
Sum of electronic and zero-point Energies -952.703633 Eh
Sum of electronic and thermal Energies -952.682931 Eh
Sum of electronic and thermal Enthalpies -952.681987 Eh
Sum of electronic and thermal Free Energies -952.753525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2697 -0.6176 -0.1542 5.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6647 -128.8796 -123.9749 -1.2156 0.5456 -0.3642

Report data Creative Commons License
This HTML file Creative Commons License