GENERAL INFO

Title: 000213043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O3
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: -1180.31836452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9959 -0.7785 -1.9580 2.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9168 -140.8766 -144.0160 1.8232 -0.4365 4.6573

JOB |

Energies

Energy Value Units
SCF Done: -1180.31824571 Eh
Zero-point correction 0.383178 Eh
Thermal correction to Energy 0.408405 Eh
Thermal correction to Enthalpy 0.409349 Eh
Thermal correction to Gibbs Free Energy 0.326381 Eh
Sum of electronic and zero-point Energies -1179.935068 Eh
Sum of electronic and thermal Energies -1179.909841 Eh
Sum of electronic and thermal Enthalpies -1179.908896 Eh
Sum of electronic and thermal Free Energies -1179.991864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 1.9593 1.5296 2.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3800 -140.7515 -145.0806 3.5279 1.7348 3.3863

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