GENERAL INFO

Title: 000287223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O2
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: -1104.02341148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7599 0.6551 0.4661 2.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6068 -144.0644 -134.7243 -2.2561 25.1683 -9.7484

JOB |

Energies

Energy Value Units
SCF Done: -1104.02343967 Eh
Zero-point correction 0.358740 Eh
Thermal correction to Energy 0.380761 Eh
Thermal correction to Enthalpy 0.381705 Eh
Thermal correction to Gibbs Free Energy 0.305921 Eh
Sum of electronic and zero-point Energies -1103.664700 Eh
Sum of electronic and thermal Energies -1103.642678 Eh
Sum of electronic and thermal Enthalpies -1103.641734 Eh
Sum of electronic and thermal Free Energies -1103.717519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7955 0.1869 -0.6449 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2686 -128.8158 -148.0099 24.9612 -4.8366 5.1300

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