GENERAL INFO

Title: 000215783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O
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: -1031.29005322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7535 0.6769 -1.0875 3.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4896 -138.6487 -148.1086 -3.2594 6.9541 3.4535

JOB |

Energies

Energy Value Units
SCF Done: -1031.29005460 Eh
Zero-point correction 0.401874 Eh
Thermal correction to Energy 0.423825 Eh
Thermal correction to Enthalpy 0.424769 Eh
Thermal correction to Gibbs Free Energy 0.347501 Eh
Sum of electronic and zero-point Energies -1030.888181 Eh
Sum of electronic and thermal Energies -1030.866229 Eh
Sum of electronic and thermal Enthalpies -1030.865285 Eh
Sum of electronic and thermal Free Energies -1030.942553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7393 1.1398 -0.6509 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3970 -141.8151 -144.7984 -6.2689 4.6135 5.7986

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