GENERAL INFO

Title: 000287795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O2
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: -991.109471045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7713 6.6028 1.4775 6.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5183 -128.7570 -135.5161 8.4940 11.6039 -3.0885

JOB |

Energies

Energy Value Units
SCF Done: -991.109405045 Eh
Zero-point correction 0.367043 Eh
Thermal correction to Energy 0.387638 Eh
Thermal correction to Enthalpy 0.388582 Eh
Thermal correction to Gibbs Free Energy 0.315177 Eh
Sum of electronic and zero-point Energies -990.742362 Eh
Sum of electronic and thermal Energies -990.721767 Eh
Sum of electronic and thermal Enthalpies -990.720823 Eh
Sum of electronic and thermal Free Energies -990.794228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8976 -6.4593 -1.8961 6.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5491 -128.6956 -136.3315 -6.6620 -11.7580 -3.0164

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