GENERAL INFO

Title: 000217674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O
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: -1028.88477467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4807 -1.0858 -0.6063 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6913 -126.5317 -139.4571 -2.3072 1.1497 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -1028.88472646 Eh
Zero-point correction 0.355540 Eh
Thermal correction to Energy 0.375805 Eh
Thermal correction to Enthalpy 0.376749 Eh
Thermal correction to Gibbs Free Energy 0.304393 Eh
Sum of electronic and zero-point Energies -1028.529186 Eh
Sum of electronic and thermal Energies -1028.508921 Eh
Sum of electronic and thermal Enthalpies -1028.507977 Eh
Sum of electronic and thermal Free Energies -1028.580333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7982 -1.6390 -0.6413 1.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4974 -125.1702 -139.5721 -0.5482 0.7029 -0.2894

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