GENERAL INFO

Title: 000232800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.423653288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4383 -5.3133 -5.9554 9.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9120 -110.0756 -118.0173 -9.2299 -2.4137 -2.7554

JOB |

Energies

Energy Value Units
SCF Done: -858.423582439 Eh
Zero-point correction 0.313421 Eh
Thermal correction to Energy 0.332082 Eh
Thermal correction to Enthalpy 0.333026 Eh
Thermal correction to Gibbs Free Energy 0.263587 Eh
Sum of electronic and zero-point Energies -858.110162 Eh
Sum of electronic and thermal Energies -858.091501 Eh
Sum of electronic and thermal Enthalpies -858.090556 Eh
Sum of electronic and thermal Free Energies -858.159996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7491 -7.7595 0.1333 9.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5979 -118.0404 -111.2710 -9.1324 3.4795 -0.3458

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