GENERAL INFO

Title: 000290202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N4O
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: -957.546642145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0816 3.3676 1.0092 7.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9841 -124.6556 -134.6440 9.6678 6.1116 1.8488

JOB |

Energies

Energy Value Units
SCF Done: -957.546613008 Eh
Zero-point correction 0.428306 Eh
Thermal correction to Energy 0.452223 Eh
Thermal correction to Enthalpy 0.453167 Eh
Thermal correction to Gibbs Free Energy 0.372752 Eh
Sum of electronic and zero-point Energies -957.118307 Eh
Sum of electronic and thermal Energies -957.094390 Eh
Sum of electronic and thermal Enthalpies -957.093446 Eh
Sum of electronic and thermal Free Energies -957.173861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9125 3.5554 1.3188 7.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8139 -125.9427 -135.3368 11.9101 7.5338 0.9898

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