GENERAL INFO

Title: 000265612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O2
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: -993.515620750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9693 -0.7042 1.4459 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8061 -136.6346 -133.1631 -0.1383 -2.3648 -1.9656

JOB |

Energies

Energy Value Units
SCF Done: -993.515647249 Eh
Zero-point correction 0.406570 Eh
Thermal correction to Energy 0.431245 Eh
Thermal correction to Enthalpy 0.432189 Eh
Thermal correction to Gibbs Free Energy 0.349506 Eh
Sum of electronic and zero-point Energies -993.109077 Eh
Sum of electronic and thermal Energies -993.084403 Eh
Sum of electronic and thermal Enthalpies -993.083458 Eh
Sum of electronic and thermal Free Energies -993.166142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9665 -0.6337 1.4868 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8057 -136.8451 -132.9042 -0.0594 -2.5661 -1.7670

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