GENERAL INFO

Title: 000225116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N4O
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: -956.323967451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5175 0.1891 -0.6141 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0928 -120.3128 -133.2099 13.1530 -4.9779 -3.7148

JOB |

Energies

Energy Value Units
SCF Done: -956.323974134 Eh
Zero-point correction 0.407097 Eh
Thermal correction to Energy 0.430370 Eh
Thermal correction to Enthalpy 0.431314 Eh
Thermal correction to Gibbs Free Energy 0.353290 Eh
Sum of electronic and zero-point Energies -955.916877 Eh
Sum of electronic and thermal Energies -955.893604 Eh
Sum of electronic and thermal Enthalpies -955.892660 Eh
Sum of electronic and thermal Free Energies -955.970684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5021 0.2531 0.6289 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4013 -121.3795 -133.4400 -13.0744 -5.0673 3.2528

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