GENERAL INFO

Title: 000255878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156147
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: -993.513734760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9163 1.9882 -7.3149 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2785 -131.1771 -136.7064 -12.4481 0.3001 -2.0804

JOB |

Energies

Energy Value Units
SCF Done: -993.513707135 Eh
Zero-point correction 0.407521 Eh
Thermal correction to Energy 0.431520 Eh
Thermal correction to Enthalpy 0.432464 Eh
Thermal correction to Gibbs Free Energy 0.349085 Eh
Sum of electronic and zero-point Energies -993.106186 Eh
Sum of electronic and thermal Energies -993.082187 Eh
Sum of electronic and thermal Enthalpies -993.081243 Eh
Sum of electronic and thermal Free Energies -993.164622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1016 -1.7524 -7.3496 7.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2088 -139.4901 -138.0518 4.8970 0.2608 1.1577

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