GENERAL INFO

Title: 000265335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O
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: -952.716043881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3002 5.1607 0.1445 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6511 -122.3552 -133.5550 -1.7954 -6.0364 -4.1208

JOB |

Energies

Energy Value Units
SCF Done: -952.716021638 Eh
Zero-point correction 0.340056 Eh
Thermal correction to Energy 0.360334 Eh
Thermal correction to Enthalpy 0.361278 Eh
Thermal correction to Gibbs Free Energy 0.288753 Eh
Sum of electronic and zero-point Energies -952.375965 Eh
Sum of electronic and thermal Energies -952.355688 Eh
Sum of electronic and thermal Enthalpies -952.354743 Eh
Sum of electronic and thermal Free Energies -952.427268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 4.9898 1.3234 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4182 -121.4738 -134.9551 0.6566 -5.8698 -1.3031

Report data Creative Commons License
This HTML file Creative Commons License