GENERAL INFO

Title: 000218049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O
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: -914.658778314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5240 1.8396 1.0148 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3293 -127.1635 -119.2711 -5.5117 -17.2548 2.3823

JOB |

Energies

Energy Value Units
SCF Done: -914.658836360 Eh
Zero-point correction 0.338204 Eh
Thermal correction to Energy 0.356934 Eh
Thermal correction to Enthalpy 0.357878 Eh
Thermal correction to Gibbs Free Energy 0.287422 Eh
Sum of electronic and zero-point Energies -914.320632 Eh
Sum of electronic and thermal Energies -914.301903 Eh
Sum of electronic and thermal Enthalpies -914.300959 Eh
Sum of electronic and thermal Free Energies -914.371414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5455 1.6384 -1.2733 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4816 -118.9131 -127.9931 -18.6474 -0.7079 0.3973

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