GENERAL INFO

Title: 000225072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N4O2
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: -1031.57632771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0070 0.2242 1.5455 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6334 -142.8621 -136.7013 0.7888 -2.8303 0.9127

JOB |

Energies

Energy Value Units
SCF Done: -1031.57630174 Eh
Zero-point correction 0.415460 Eh
Thermal correction to Energy 0.438917 Eh
Thermal correction to Enthalpy 0.439862 Eh
Thermal correction to Gibbs Free Energy 0.359916 Eh
Sum of electronic and zero-point Energies -1031.160842 Eh
Sum of electronic and thermal Energies -1031.137384 Eh
Sum of electronic and thermal Enthalpies -1031.136440 Eh
Sum of electronic and thermal Free Energies -1031.216386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0045 -0.2437 -1.5502 5.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6812 -142.8321 -136.7142 -0.6585 2.9797 1.0298

Report data Creative Commons License
This HTML file Creative Commons License