GENERAL INFO

Title: 000206768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O2
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: -1102.85616910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0106 -1.0604 2.2107 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2897 -131.2153 -155.5781 -9.7132 -3.0818 3.5272

JOB |

Energies

Energy Value Units
SCF Done: -1102.85618136 Eh
Zero-point correction 0.334426 Eh
Thermal correction to Energy 0.357031 Eh
Thermal correction to Enthalpy 0.357975 Eh
Thermal correction to Gibbs Free Energy 0.280518 Eh
Sum of electronic and zero-point Energies -1102.521756 Eh
Sum of electronic and thermal Energies -1102.499150 Eh
Sum of electronic and thermal Enthalpies -1102.498206 Eh
Sum of electronic and thermal Free Energies -1102.575664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -0.9955 -2.1659 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3119 -130.9894 -154.5768 9.8131 -3.9342 -3.2913

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