GENERAL INFO

Title: 000225632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O3
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: -1123.95981976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1344 -1.0212 0.5404 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1337 -135.3385 -146.5433 3.3281 -12.0090 -18.5607

JOB |

Energies

Energy Value Units
SCF Done: -1123.95983474 Eh
Zero-point correction 0.348396 Eh
Thermal correction to Energy 0.371246 Eh
Thermal correction to Enthalpy 0.372190 Eh
Thermal correction to Gibbs Free Energy 0.291992 Eh
Sum of electronic and zero-point Energies -1123.611438 Eh
Sum of electronic and thermal Energies -1123.588589 Eh
Sum of electronic and thermal Enthalpies -1123.587645 Eh
Sum of electronic and thermal Free Energies -1123.667843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1514 -1.0275 0.4536 2.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4362 -134.0395 -148.4155 3.9024 -11.5909 -17.9577

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